1TYQ

crystal structure of arp2/3 complex with bound atp and calcium

• Total interactions analyzed: 21
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-G
  • Int. Res.: 51
  • Norm. En. per Res.: -5.077
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-3.4461	29.5591	-118.115	-92.0021	67	1	3	5002	0	15	16
A-D	-64.552	-172.4262	-420.808	-657.7862	149	14	9	17490	14	99	75
A-E	-42.5066	-66.1674	-250.051	-358.725	86	22	7	9027	6	31	20
A-F	-28.7731	-126.1054	-84.7982	-239.6767	56	1	2	3280	10	31	16
B-C	0.0	7.5162	-31.9877	-24.4715	38	0	0	1817	0	11	17
B-F	-61.9288	-49.7899	-221.382	-333.1007	82	10	1	9302	5	35	35
B-G	-18.5389	-100.9266	-139.463	-258.9285	51	9	5	5642	6	36	29
C-D	0.0	0.0	-2.7195	-2.7195	12	0	0	270	0	2	2
C-F	-41.2815	-36.244	-268.005	-345.5305	110	12	0	11367	3	36	31
C-G	-18.2537	-10.6084	-138.564	-167.4261	71	8	2	6062	0	27	19
D-F	-44.1542	-72.4296	-583.112	-699.6958	161	19	25	23666	5	59	75
F-G	-25.767	-2.0046	-235.211	-262.9826	96	7	15	10430	0	26	21

Interface residues

• A-B: ALA181A, ALA203B, ALA208B, ARG123A, ARG200B, ARG250B, ARG409A, ASN118A, ASN205B, ASN306A, ASN411A, ASP209B, ASP248B, ASP310A, CYS189A, CYS307A, CYS408A, GLU114A, GLU121A, GLU124A, GLU182A, GLU257B, GLY183A, GLY187A, GLY201B, GLY255B, HIS192A, HIS206B, HIS395A, HIS410A, ILE186A, ILE190A, ILE251B, ILE252B, ILE309A, ILE403A, ILE407A, ILE82A, LEU117A, LEU196B, LEU197B, LEU198B, LEU199B, LEU235B, LEU246B, LYS253B, PHE204B, PHE210B, PRO116A, PRO120A, PRO179A, PRO247B, PRO308A, PRO412A, SER188A, SER207B, SER406A, THR119A, THR212B, TYR184A, TYR202B, VAL180A, VAL185A, VAL241B, VAL254B, VAL311A, VAL413A
• A-D: ALA103A, ALA127A, ALA22A, ALA260D, ALA268D, ALA30D, ALA36D, ALA7A, ARG102A, ARG118D, ARG147D, ARG248D, ARG265D, ARG267D, ARG4A, ARG91A, ARG9D, ASN135A, ASN24A, ASN7D, ASN8D, ASN92D, ASP107A, ASP148D, ASP171D, ASP172D, ASP174D, ASP249D, ASP37D, ASP39D, ASP56A, ASP57A, ASP59A, ASP85A, ASP87A, CYS257D, CYS8A, GLN28A, GLN95A, GLU104A, GLU106A, GLU128A, GLU12D, GLU132A, GLU13D, GLU26A, GLU29D, GLU32D, GLU401A, GLU5D, GLU65A, GLU90A, GLU94A, GLY114D, GLY20A, GLY23A, GLY3A, GLY40D, GLY54A, GLY90D, HIS108A, HIS245D, HIS252D, HIS254D, HIS263D, HIS44D, ILE10D, ILE11D, ILE129A, ILE255D, ILE262D, ILE2D, ILE30A, ILE31A, ILE45D, ILE59D, ILE62A, ILE97A, LEU101A, LEU17D, LEU19A, LEU274D, LEU3D, LEU42D, LEU4D, LEU58A, LEU5A, LEU61D, LEU88A, LYS117D, LYS170D, LYS18D, LYS256D, LYS259D, LYS397A, LYS53A, LYS62D, LYS99A, MET115D, MET130A, MET1D, MET266D, MET52A, MET89A, MET93A, PHE131A, PHE134A, PHE169D, PHE181D, PHE29A, PHE35D, PHE38D, PHE60A, PHE61A, PHE63D, PHE98A, PRO105A, PRO27A, PRO6A, SER133A, SER258D, SER60D, THR126A, THR14D, THR246D, THR25A, THR264D, THR34D, TRP378A, TRP86A, TYR100A, TYR125A, TYR21A, TYR250D, TYR253D, TYR261D, TYR43D, TYR64D, TYR72A, TYR91D, VAL136A, VAL168D, VAL31D, VAL33D, VAL41D, VAL55A, VAL6D, VAL83A, VAL96A
• A-E: ALA288A, ALA3E, ALA51E, ARG166E, ARG209A, ARG211A, ARG275A, ARG334A, ARG337A, ARG341A, ASN170E, ASN243A, ASN289A, ASN52E, ASN57E, ASP210A, ASP237A, ASP246A, ASP270A, ASP338A, CYS162E, GLN205A, GLN206A, GLN255A, GLN294A, GLN83E, GLU212A, GLU241A, GLU274A, GLU280A, GLU286A, GLU298A, GLU44E, GLY249A, GLY272A, HIS284A, ILE204A, ILE253A, ILE269A, ILE281A, ILE46E, LEU207A, LEU208A, LEU238A, LEU277A, LYS147E, LYS158E, LYS165E, LYS240A, LYS244A, LYS254A, LYS50E, LYS56E, MET169E, PHE163E, PHE203A, PHE242A, PHE276A, PHE283A, PHE287A, PHE292A, PHE49E, PHE54E, PHE55E, PRO236A, PRO285A, PRO290A, PRO295A, PRO2E, SER157E, THR161E, THR247A, THR293A, TRP159E, TRP160E, TYR245A, TYR273A, TYR47E, TYR48E, TYR4E, TYR58E, VAL164E, VAL213A, VAL239A, VAL271A, VAL53E
• A-F: ALA127A, ALA155F, ALA157F, ALA161F, ARG106F, ARG123A, ARG156F, ARG158F, ARG409A, ARG91A, ARG92F, ARG97F, ASN100F, ASN122A, ASN154F, ASP56A, ASP57A, ASP87A, GLU121A, GLU124A, GLU128A, GLU132A, GLU163F, GLU401A, GLU402A, GLU90A, GLU94A, GLU99F, GLY404A, GLY54A, ILE129A, ILE159F, ILE403A, LEU151F, LEU58A, LYS107F, LYS53A, LYS89F, MET52A, MET94F, MET96F, PHE131A, PHE60A, PHE93F, PRO120A, PRO405A, SER133A, SER152F, SER406A, THR126A, TRP86A, TYR125A, TYR400A, VAL153F, VAL160F, VAL55A
• B-C: ALA76C, ARG316B, ARG319B, ARG343B, ARG349B, ARG74C, ARG94C, ARG97C, ASN52C, ASN75C, ASN96C, ASP346B, ASP73C, GLN149B, GLU318B, GLU345B, GLY312B, HIS136C, ILE344B, ILE92C, ILE95C, LEU313B, LEU90C, LEU93C, LYS138C, LYS322B, MET309B, PRO311B, PRO314B, PRO347B, PRO348B, SER117C, SER315B, TYR225B, TYR310B, TYR77C, VAL119C, VAL91C
• B-F: ALA234B, ALA98F, ARG105F, ARG106F, ARG200B, ARG258B, ARG316B, ARG319B, ARG32F, ARG343B, ARG41F, ARG71F, ARG97F, ASN100F, ASN226B, ASN34F, ASP346B, CYS221B, GLN229B, GLN231B, GLU230B, GLU236B, GLU242B, GLU318B, GLU31F, GLU37F, GLU39F, GLU99F, GLY224B, GLY255B, GLY256B, GLY312B, HIS122F, HIS33F, ILE103F, ILE118F, ILE227B, ILE344B, LEU104F, LEU117F, LEU233B, LEU235B, LEU240B, LEU313B, LYS107F, LYS232B, LYS253B, LYS35F, MET309B, MET95F, PHE101F, PHE102F, PHE116F, PHE121F, PHE259B, PRO108F, PRO311B, PRO314B, PRO348B, PRO36F, SER115F, SER27F, SER315B, SER42F, SER69F, THR119F, THR237B, THR238B, THR308B, TYR202B, TYR222B, TYR225B, TYR310B, VAL109F, VAL223B, VAL239B, VAL241B, VAL254B, VAL29F, VAL30F, VAL38F, VAL40F
• B-G: ALA264B, ALA279B, ARG12G, ARG316B, ARG319B, ARG328B, ARG343B, ASN226B, ASN22G, ASP15G, ASP17G, ASP20G, GLN267B, GLN323B, GLU18G, GLU21G, GLU228B, GLU263B, GLU280B, GLU318B, GLU320B, GLU327B, GLU335B, GLY277B, GLY332B, HIS269B, ILE227B, ILE342B, LEU265B, LEU270B, LEU281B, LEU321B, LEU324B, LEU326B, LEU337B, LYS13G, LYS322B, LYS336B, LYS339B, PHE11G, PHE266B, PRO268B, SER338B, TYR19G, TYR225B, TYR325B, VAL14G, VAL16G, VAL276B, VAL278B, VAL334B
• C-D: ALA280D, ALA319C, ARG279D, ARG281D, ASN327C, ASP351C, GLU9C, LYS326C, MET350C, PRO10C, PRO282D, VAL8C
• C-F: ALA14F, ALA18F, ALA19F, ALA319C, ALA98C, ALA99C, ARG100C, ARG118C, ARG142C, ARG32F, ARG74C, ARG97C, ASN120F, ASN24F, ASN28C, ASN327C, ASN34F, ASN52C, ASN68F, ASN75C, ASN96C, ASP163C, ASP223C, ASP264C, ASP351C, ASP73C, CYS162C, CYS202C, CYS21F, CYS265C, GLN125F, GLN17F, GLN28F, GLN54C, GLU124F, GLU23F, GLU243C, GLU31F, GLU37F, GLU45F, GLU9C, GLY116C, GLY203C, GLY262C, GLY320C, GLY53C, GLY65F, GLY71C, HIS122F, HIS129F, HIS206C, HIS222C, HIS263C, HIS325C, HIS33F, ILE11C, ILE141C, ILE67F, ILE95C, LEU146C, LEU16F, LEU20F, LEU22F, LEU245C, LEU247C, LEU248C, LEU321C, LEU46F, LEU47F, LEU48F, LYS128F, LYS130F, LYS326C, LYS44F, MET126F, MET350C, PHE121F, PHE164C, PHE25F, PRO10C, PRO246C, SER115C, SER117C, SER12C, SER143C, SER161C, SER224C, SER26F, SER27F, SER328C, SER330C, SER42F, SER43F, SER66F, SER69F, THR123F, THR144C, THR244C, THR56C, THR72C, TRP204C, TYR127F, TYR3C, VAL132F, VAL145C, VAL29F, VAL30F, VAL329C, VAL55C, VAL8C
• C-G: ALA134G, ALA135G, ALA147G, ALA241C, ARG118C, ARG142C, ARG143G, ARG148G, ARG167C, ARG97C, ASN101G, ASN22G, ASN96C, ASP104G, ASP163C, ASP17G, ASP20G, ASP223C, ASP264C, ASP26G, CYS162C, CYS202C, GLU21G, GLU243C, GLU27G, GLY136G, GLY137G, GLY139G, GLY203C, HIS206C, HIS222C, HIS263C, ILE141C, ILE141G, LEU133G, LEU145G, LEU240C, LEU245C, LEU247C, LYS100G, LYS108G, LYS138C, LYS139C, LYS149G, LYS165C, LYS23G, PHE164C, PHE24G, PRO246C, SER117C, SER140G, SER143C, SER161C, SER199C, SER200C, SER201C, SER221C, SER224C, SER242C, THR144C, THR146G, THR225C, THR239C, THR244C, TRP204C, VAL103G, VAL138G, VAL142G, VAL144G, VAL226C, VAL25G
• D-F: ALA155F, ALA157F, ALA161F, ALA191D, ALA195D, ALA236D, ALA260D, ALA268D, ALA280D, ALA98F, ARG156F, ARG158F, ARG189D, ARG190D, ARG230D, ARG237D, ARG248D, ARG265D, ARG267D, ARG279D, ARG281D, ARG92F, ARG97F, ASN100F, ASN154F, ASN167F, ASN233D, ASN239D, ASN242D, ASN278D, ASP133F, ASP143F, ASP171D, ASP172D, ASP173D, ASP174D, ASP272D, ASP80F, CYS257D, CYS87F, GLN125F, GLN183D, GLN197D, GLU124F, GLU140F, GLU141F, GLU145F, GLU148F, GLU162F, GLU163F, GLU184D, GLU187D, GLU81F, GLU83F, GLU99F, GLY178D, GLY188D, HIS122F, HIS129F, HIS137F, HIS202D, HIS231D, HIS245D, HIS254D, HIS263D, HIS88F, ILE103F, ILE114F, ILE118F, ILE142F, ILE146F, ILE159F, ILE177D, ILE223D, ILE241D, ILE244D, ILE255D, ILE262D, ILE2D, ILE82F, ILE85F, LEU104F, LEU131F, LEU151F, LEU165F, LEU227D, LEU243D, LEU251D, LEU274D, LEU277D, LEU3D, LEU4D, LEU86F, LYS128F, LYS130F, LYS144F, LYS150F, LYS166F, LYS179D, LYS186D, LYS256D, LYS259D, LYS269D, LYS275D, LYS84F, LYS89F, MET126F, MET139F, MET149F, MET182D, MET1D, MET266D, MET91F, MET94F, MET95F, PHE101F, PHE102F, PHE116F, PHE121F, PHE129D, PHE134F, PHE138F, PHE164F, PHE165D, PHE168F, PHE181D, PHE185D, PHE225D, PHE228D, PHE247D, PHE273D, PHE90F, PHE93F, PRO196D, PRO282D, SER147F, SER152F, SER192D, SER258D, SER271D, THR194D, THR232D, THR240D, THR246D, THR264D, THR270D, TYR127F, TYR250D, TYR253D, TYR261D, VAL132F, VAL135F, VAL153F, VAL160F, VAL163D, VAL175D, VAL176D, VAL180D, VAL198D, VAL226D, VAL276D
• F-G: ALA11F, ALA123G, ALA147G, ALA14F, ALA18F, ALA19F, ALA3F, ARG13F, ARG143G, ARG148G, ARG41F, ARG55F, ARG6F, ASN120G, ASN22G, ASN56F, ASP119G, ASP17G, ASP20G, ASP26G, CYS21F, GLN127G, GLN17F, GLN28F, GLN49F, GLU115G, GLU130G, GLU18G, GLU45F, GLU57F, GLU59F, GLU64F, GLY113G, GLY137G, GLY139G, GLY65F, HIS129G, ILE110G, ILE141G, ILE53F, ILE63F, LEU125G, LEU126G, LEU133G, LEU145G, LEU16F, LEU20F, LEU46F, LEU47F, LEU48F, LEU5F, LEU62F, LEU9F, LYS108G, LYS112G, LYS149G, LYS23G, LYS44F, LYS58F, LYS60F, LYS72G, MET107G, PHE114G, PHE24G, PRO117G, PRO50F, PRO7F, SER10F, SER116G, SER118G, SER121G, SER122G, SER140G, SER42F, SER43F, SER54F, SER66F, THR146G, THR150G, THR15F, THR4F, THR52F, TYR111G, TYR112F, TYR8F, VAL12F, VAL138G, VAL142G, VAL144G, VAL151G, VAL25G, VAL29F, VAL30F, VAL51F, VAL61F, VAL70F