FMO DATABASE

FMODB ID: 85GZY

Calculation Name: 1ORJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ORJ

Chain ID: A

ChEMBL ID:

UniProt ID: O67806

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1147954.334841
FMO2-HF: Nuclear repulsion	1096275.580628
FMO2-HF: Total energy	-51678.754213
FMO2-MP2: Total energy	-51832.496226

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1002:ARG)

Summations of interaction energy for fragment #1(A:1002:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-160.224	-153.995	10.404	-7.381	-9.252	-0.093

Interaction energy analysis for fragmet #1(A:1002:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.915

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1004	ILE	0	0.117	0.064	3.816	-4.452	-3.207	-0.007	-0.427	-0.810	0.002
4	A	1005	ALA	0	0.041	0.009	5.512	2.084	2.084	0.000	0.000	0.000	0.000
5	A	1006	GLU	-1	-0.886	-0.928	4.775	-31.683	-31.537	-0.001	-0.004	-0.140	0.000
6	A	1007	ALA	0	-0.039	0.005	6.890	0.993	0.993	0.000	0.000	0.000	0.000
7	A	1008	TYR	0	-0.038	-0.028	8.717	1.529	1.529	0.000	0.000	0.000	0.000
8	A	1009	PHE	0	-0.025	-0.010	10.380	1.775	1.775	0.000	0.000	0.000	0.000
9	A	1010	GLN	0	0.030	0.021	10.108	-1.980	-1.980	0.000	0.000	0.000	0.000
10	A	1011	ASN	0	0.016	-0.017	8.004	1.710	1.710	0.000	0.000	0.000	0.000
11	A	1012	MET	0	-0.047	-0.020	10.675	0.043	0.043	0.000	0.000	0.000	0.000
12	A	1013	VAL	0	-0.041	-0.006	13.462	1.432	1.432	0.000	0.000	0.000	0.000
13	A	1014	GLU	-1	-0.822	-0.925	14.892	-15.876	-15.876	0.000	0.000	0.000	0.000
14	A	1015	THR	0	-0.072	-0.033	17.561	0.564	0.564	0.000	0.000	0.000	0.000
15	A	1016	ALA	0	0.051	0.016	17.858	-0.618	-0.618	0.000	0.000	0.000	0.000
16	A	1017	THR	0	0.018	0.020	18.937	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	1018	PRO	0	-0.009	-0.024	17.171	0.187	0.187	0.000	0.000	0.000	0.000
18	A	1019	LEU	0	0.022	0.013	13.243	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	1020	GLU	-1	-0.893	-0.962	16.355	-12.889	-12.889	0.000	0.000	0.000	0.000
20	A	1021	GLN	0	0.016	0.016	19.088	0.435	0.435	0.000	0.000	0.000	0.000
21	A	1022	ILE	0	-0.011	0.002	13.507	0.305	0.305	0.000	0.000	0.000	0.000
22	A	1023	ILE	0	0.029	0.012	14.960	0.032	0.032	0.000	0.000	0.000	0.000
23	A	1024	LEU	0	0.036	0.025	17.118	0.453	0.453	0.000	0.000	0.000	0.000
24	A	1025	LEU	0	-0.062	-0.014	18.688	0.462	0.462	0.000	0.000	0.000	0.000
25	A	1026	TYR	0	-0.008	-0.043	12.538	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	1027	ASP	-1	-0.832	-0.893	18.090	-12.600	-12.600	0.000	0.000	0.000	0.000
27	A	1028	LYS	1	0.915	0.964	20.828	10.703	10.703	0.000	0.000	0.000	0.000
28	A	1029	ALA	0	0.007	-0.012	19.939	0.415	0.415	0.000	0.000	0.000	0.000
29	A	1030	ILE	0	-0.011	-0.011	17.260	0.207	0.207	0.000	0.000	0.000	0.000
30	A	1031	GLU	-1	-0.896	-0.944	21.625	-9.764	-9.764	0.000	0.000	0.000	0.000
31	A	1032	CYS	0	-0.066	-0.036	25.019	0.473	0.473	0.000	0.000	0.000	0.000
32	A	1033	LEU	0	-0.002	-0.002	21.498	0.299	0.299	0.000	0.000	0.000	0.000
33	A	1034	GLU	-1	-0.849	-0.937	23.654	-10.856	-10.856	0.000	0.000	0.000	0.000
34	A	1035	ARG	1	0.810	0.892	26.435	8.710	8.710	0.000	0.000	0.000	0.000
35	A	1036	ALA	0	-0.001	-0.015	28.107	0.292	0.292	0.000	0.000	0.000	0.000
36	A	1037	ILE	0	-0.030	-0.024	24.550	0.225	0.225	0.000	0.000	0.000	0.000
37	A	1038	GLU	-1	-0.981	-0.988	29.115	-8.499	-8.499	0.000	0.000	0.000	0.000
38	A	1039	ILE	0	-0.071	-0.038	31.742	0.319	0.319	0.000	0.000	0.000	0.000
39	A	1040	TYR	0	-0.049	-0.044	31.019	0.209	0.209	0.000	0.000	0.000	0.000
40	A	1041	ASP	-1	-0.905	-0.969	33.460	-8.233	-8.233	0.000	0.000	0.000	0.000
41	A	1042	GLN	0	0.005	-0.002	36.519	0.291	0.291	0.000	0.000	0.000	0.000
42	A	1043	VAL	0	0.002	0.019	35.429	0.179	0.179	0.000	0.000	0.000	0.000
43	A	1044	ASN	0	0.003	0.001	38.684	0.070	0.070	0.000	0.000	0.000	0.000
44	A	1045	GLU	-1	-0.868	-0.954	41.642	-6.838	-6.838	0.000	0.000	0.000	0.000
45	A	1046	LEU	0	-0.049	-0.026	41.446	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	1047	GLU	-1	-0.937	-0.970	41.750	-6.758	-6.758	0.000	0.000	0.000	0.000
47	A	1048	LYS	1	0.973	0.993	37.662	7.262	7.262	0.000	0.000	0.000	0.000
48	A	1049	ARG	1	0.896	0.953	36.884	7.090	7.090	0.000	0.000	0.000	0.000
49	A	1050	LYS	1	0.932	0.968	36.538	6.788	6.788	0.000	0.000	0.000	0.000
50	A	1051	GLU	-1	-0.736	-0.823	34.380	-8.312	-8.312	0.000	0.000	0.000	0.000
51	A	1052	PHE	0	-0.027	-0.002	30.499	-0.305	-0.305	0.000	0.000	0.000	0.000
52	A	1053	VAL	0	-0.009	-0.019	31.727	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	1054	GLU	-1	-0.886	-0.933	32.107	-8.302	-8.302	0.000	0.000	0.000	0.000
54	A	1055	ASN	0	-0.100	-0.068	29.053	-0.427	-0.427	0.000	0.000	0.000	0.000
55	A	1056	ILE	0	0.012	0.002	27.184	-0.432	-0.432	0.000	0.000	0.000	0.000
56	A	1057	ASP	-1	-0.906	-0.944	27.119	-9.679	-9.679	0.000	0.000	0.000	0.000
57	A	1058	ARG	1	0.897	0.960	27.191	8.816	8.816	0.000	0.000	0.000	0.000
58	A	1059	VAL	0	-0.013	0.001	22.061	-0.403	-0.403	0.000	0.000	0.000	0.000
59	A	1060	TYR	0	0.011	0.007	22.574	-0.744	-0.744	0.000	0.000	0.000	0.000
60	A	1061	ASP	-1	-0.874	-0.933	23.567	-11.010	-11.010	0.000	0.000	0.000	0.000
61	A	1062	ILE	0	-0.059	-0.031	20.200	-0.345	-0.345	0.000	0.000	0.000	0.000
62	A	1063	ILE	0	0.010	-0.001	17.364	-0.698	-0.698	0.000	0.000	0.000	0.000
63	A	1064	SER	0	-0.023	-0.023	18.852	-0.770	-0.770	0.000	0.000	0.000	0.000
64	A	1065	ALA	0	-0.044	-0.008	20.709	-0.372	-0.372	0.000	0.000	0.000	0.000
65	A	1066	LEU	0	0.005	0.008	15.695	-0.516	-0.516	0.000	0.000	0.000	0.000
66	A	1067	LYS	1	0.861	0.930	15.942	15.766	15.766	0.000	0.000	0.000	0.000
67	A	1068	SER	0	-0.076	-0.043	16.984	-0.468	-0.468	0.000	0.000	0.000	0.000
68	A	1069	PHE	0	-0.039	-0.028	17.115	0.203	0.203	0.000	0.000	0.000	0.000
69	A	1070	LEU	0	-0.074	-0.014	11.586	-0.747	-0.747	0.000	0.000	0.000	0.000
70	A	1071	ASP	-1	-0.793	-0.897	11.565	-21.063	-21.063	0.000	0.000	0.000	0.000
71	A	1072	HIS	0	-0.050	-0.036	11.650	-2.063	-2.063	0.000	0.000	0.000	0.000
72	A	1073	GLU	-1	-0.984	-0.983	12.482	-18.858	-18.858	0.000	0.000	0.000	0.000
73	A	1074	LYS	1	0.863	0.928	11.580	18.556	18.556	0.000	0.000	0.000	0.000
74	A	1075	GLY	0	0.119	0.066	8.594	-1.870	-1.870	0.000	0.000	0.000	0.000
75	A	1076	LYS	1	0.720	0.847	4.771	30.466	30.578	-0.001	-0.004	-0.108	0.000
76	A	1077	GLU	-1	-0.824	-0.935	1.984	-105.097	-99.644	6.407	-6.025	-5.836	-0.085
77	A	1078	ILE	0	-0.042	-0.010	2.110	0.980	0.253	4.006	-0.921	-2.358	-0.010
78	A	1079	ALA	0	0.094	0.053	5.555	4.004	4.004	0.000	0.000	0.000	0.000
79	A	1080	LYS	1	0.916	0.979	9.092	24.748	24.748	0.000	0.000	0.000	0.000
80	A	1081	ASN	0	0.008	-0.026	5.963	5.759	5.759	0.000	0.000	0.000	0.000
81	A	1082	LEU	0	0.062	0.026	7.387	2.048	2.048	0.000	0.000	0.000	0.000
82	A	1083	ASP	-1	-0.844	-0.920	10.129	-16.684	-16.684	0.000	0.000	0.000	0.000
83	A	1084	THR	0	-0.059	-0.003	12.339	2.167	2.167	0.000	0.000	0.000	0.000
84	A	1085	ILE	0	0.025	0.012	9.743	1.455	1.455	0.000	0.000	0.000	0.000
85	A	1086	TYR	0	0.067	0.041	13.202	1.339	1.339	0.000	0.000	0.000	0.000
86	A	1087	THR	0	-0.033	-0.027	15.770	1.400	1.400	0.000	0.000	0.000	0.000
87	A	1088	ILE	0	-0.030	-0.003	15.771	0.984	0.984	0.000	0.000	0.000	0.000
88	A	1089	ILE	0	0.031	0.015	15.548	0.942	0.942	0.000	0.000	0.000	0.000
89	A	1090	LEU	0	0.019	0.007	19.337	0.763	0.763	0.000	0.000	0.000	0.000
90	A	1091	ASN	0	-0.020	-0.023	21.602	0.840	0.840	0.000	0.000	0.000	0.000
91	A	1092	THR	0	-0.074	-0.025	21.692	0.605	0.605	0.000	0.000	0.000	0.000
92	A	1093	LEU	0	0.029	0.002	22.309	0.542	0.542	0.000	0.000	0.000	0.000
93	A	1094	VAL	0	0.000	0.010	25.523	0.511	0.511	0.000	0.000	0.000	0.000
94	A	1095	LYS	1	0.815	0.918	25.476	11.624	11.624	0.000	0.000	0.000	0.000
95	A	1096	VAL	0	-0.017	-0.019	29.302	0.100	0.100	0.000	0.000	0.000	0.000
96	A	1097	ASP	-1	-0.943	-0.964	31.807	-9.242	-9.242	0.000	0.000	0.000	0.000
97	A	1098	LYS	1	0.830	0.934	27.746	9.895	9.895	0.000	0.000	0.000	0.000
98	A	1099	THR	0	0.031	0.001	28.350	0.269	0.269	0.000	0.000	0.000	0.000
99	A	1100	LYS	1	0.934	0.964	27.923	8.687	8.687	0.000	0.000	0.000	0.000
100	A	1101	GLU	-1	-0.907	-0.954	25.515	-11.097	-11.097	0.000	0.000	0.000	0.000
101	A	1102	GLU	-1	-0.772	-0.852	23.830	-11.418	-11.418	0.000	0.000	0.000	0.000
102	A	1103	LEU	0	0.024	-0.005	22.750	-0.513	-0.513	0.000	0.000	0.000	0.000
103	A	1104	GLN	0	-0.003	-0.010	22.886	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	1105	LYS	1	0.934	0.977	20.010	12.029	12.029	0.000	0.000	0.000	0.000
105	A	1106	ILE	0	0.021	0.018	18.390	-0.615	-0.615	0.000	0.000	0.000	0.000
106	A	1107	LEU	0	-0.004	-0.002	17.992	-0.528	-0.528	0.000	0.000	0.000	0.000
107	A	1108	GLU	-1	-0.933	-0.968	17.415	-13.390	-13.390	0.000	0.000	0.000	0.000
108	A	1109	ILE	0	-0.069	-0.025	13.153	-0.518	-0.518	0.000	0.000	0.000	0.000
109	A	1110	LEU	0	0.017	0.002	13.704	-0.711	-0.711	0.000	0.000	0.000	0.000
110	A	1111	LYS	1	0.898	0.957	14.845	11.742	11.742	0.000	0.000	0.000	0.000
111	A	1112	ASP	-1	-0.814	-0.916	11.105	-19.925	-19.925	0.000	0.000	0.000	0.000
112	A	1113	LEU	0	-0.102	-0.041	9.198	-1.055	-1.055	0.000	0.000	0.000	0.000
113	A	1114	ARG	1	0.822	0.896	10.939	12.982	12.982	0.000	0.000	0.000	0.000
114	A	1115	GLU	-1	-0.956	-0.977	12.226	-17.066	-17.066	0.000	0.000	0.000	0.000
115	A	1116	ALA	0	0.035	0.021	7.239	-0.471	-0.471	0.000	0.000	0.000	0.000
116	A	1117	TRP	0	-0.044	-0.025	9.281	-1.199	-1.199	0.000	0.000	0.000	0.000
117	A	1118	GLU	-1	-0.862	-0.947	11.266	-14.231	-14.231	0.000	0.000	0.000	0.000
118	A	1119	GLU	-1	-0.907	-0.948	8.572	-20.485	-20.485	0.000	0.000	0.000	0.000
119	A	1120	VAL	0	-0.060	-0.034	7.919	-0.686	-0.686	0.000	0.000	0.000	0.000
120	A	1121	LYS	1	0.907	0.957	10.254	14.697	14.697	0.000	0.000	0.000	0.000
121	A	1122	LYS	1	0.941	0.977	12.503	17.802	17.802	0.000	0.000	0.000	0.000
122	A	1123	LYS	1	0.835	0.903	6.909	23.994	23.994	0.000	0.000	0.000	0.000
123	A	1124	VAL	0	0.005	0.009	12.119	0.098	0.098	0.000	0.000	0.000	0.000
124	A	1125	HIS	0	0.040	0.029	14.223	0.321	0.321	0.000	0.000	0.000	0.000
125	A	1126	HIS	0	-0.115	-0.047	15.631	0.995	0.995	0.000	0.000	0.000	0.000
126	A	1127	HIS	0	-0.042	0.001	14.632	0.283	0.283	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1002:ARG)