2NM2

crystal structure of dihydroneopterin aldolase from s. aureus in complex with (1s,2r)-neopterin at 1.50 angstrom resolution

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 97
  • Norm. En. per Res.: -4.082
• Hub Node: A(3)

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	-67.3913	-45.4097	-283.156	-395.957	97	43	11	11955	6	40	38
A-C	-36.0858	27.9304	-157.316	-165.4714	67	16	5	6390	0	13	13
A-D	0.0	5.3371	-0.1225	5.2145	11	0	0	54	0	2	5
B-C	0.0	3.9823	-0.0034	3.9788	2	0	0	6	0	0	3
C-D	-30.1329	-16.7631	-239.196	-286.092	88	20	10	10027	4	33	30

Interface residues

• A-B: ALA18A, ALA42B, ALA69A, ALA77A, ALA81A, ARG118A, ARG11B, ARG44B, ARG79A, ARG97A, ASN47B, ASN71A, ASN82A, ASP110A, ASP32A, ASP32B, ASP38B, ASP3B, ASP46B, ASP50B, GLN27A, GLN2B, GLU101A, GLU115A, GLU119A, GLU22A, GLU41B, GLU56B, GLU59B, GLU74A, GLU78A, GLU93A, GLY107A, GLY111A, GLY113A, GLY17A, GLY43B, GLY55B, GLY9B, HIS108A, HIS53B, HIS75A, ILE105A, ILE114A, ILE116A, ILE28B, ILE49B, ILE5B, ILE98A, LEU19A, LEU35B, LEU39B, LEU72A, LEU73A, LEU76A, LEU7B, LYS100A, LYS121A, LYS30A, LYS30B, LYS36A, LYS36B, LYS62B, LYS68A, LYS8B, LYS95A, LYS95B, MET10B, MET1B, PHE12B, PHE29A, PHE58B, PHE6B, PRO103A, PRO104A, PRO106A, SER40B, THR34B, THR45B, THR4B, THR51B, THR94A, THR99A, TYR109A, TYR13B, TYR54B, VAL112A, VAL117A, VAL31A, VAL31B, VAL33B, VAL37B, VAL48B, VAL52B, VAL57B, VAL70A, VAL96A
• A-C: ALA18C, ALA21A, ALA21C, ARG11A, ARG11C, ASN102A, ASN102C, ASN23A, ASN23C, ASP110A, GLN27A, GLN27C, GLU101A, GLU101C, GLU22A, GLU22C, GLU24A, GLU24C, GLU66A, GLU66C, GLY107A, GLY107C, GLY14A, GLY14C, GLY17A, GLY17C, GLY26A, GLY26C, GLY9A, GLY9C, HIS108A, HIS108C, HIS16A, ILE105A, ILE105C, ILE25A, ILE25C, ILE28A, ILE28C, LEU19A, LEU19C, LYS100A, LYS30A, LYS30C, LYS62C, MET10A, MET10C, PHE12A, PHE12C, PHE29A, PHE29C, PHE58A, PHE58C, PRO103A, PRO103C, PRO104A, PRO104C, PRO106A, PRO106C, SER20A, SER20C, TYR109A, TYR109C, TYR13A, TYR13C, TYR15A, TYR15C
• A-D: ARG11A, ARG11D, GLU59D, ILE28A, ILE28D, LYS62D, PHE58A, PHE58D, TYR13A, TYR13D, TYR15A
• B-C: ARG11B, ARG11C
• C-D: ALA18C, ALA42D, ALA77C, ARG118C, ARG11D, ARG44D, ARG79C, ARG97C, ASN102C, ASN47D, ASN71C, ASP110C, ASP32D, ASP38D, ASP3D, ASP46D, ASP50D, GLN27C, GLN2D, GLU101C, GLU115C, GLU22C, GLU41D, GLU56D, GLU59D, GLU66D, GLU74C, GLU78C, GLU93C, GLY107C, GLY111C, GLY113C, GLY17C, GLY43D, GLY55D, GLY9D, HIS108C, HIS53D, HIS75C, ILE105C, ILE114C, ILE116C, ILE28D, ILE49D, ILE5D, ILE98C, LEU19C, LEU35D, LEU39D, LEU72C, LEU73C, LEU76C, LEU7D, LYS100C, LYS30C, LYS30D, LYS62D, LYS68C, LYS8D, LYS95C, MET10D, MET1D, PHE12D, PHE29D, PHE58D, PHE6D, PRO103C, PRO104C, PRO106C, SER40D, THR34D, THR45D, THR4D, THR51D, THR99C, TYR109C, TYR13D, TYR54D, VAL112C, VAL117C, VAL31D, VAL33D, VAL37D, VAL48D, VAL52D, VAL57D, VAL70C, VAL96C