FMO DATABASE

FMODB ID: JL4Z9

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	OptAll
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	-1150683.529176
FMO2-HF: Nuclear repulsion	1099002.833551
FMO2-HF: Total energy	-51680.695625
FMO2-MP2: Total energy	-51834.318221

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.
-164.648	-164.24	19.317	-9.289	-10.434	-0.098

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 : 0.907 / q_NPA : 0.938

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	0.092	0.045	3.903	-2.935	-0.931	-0.009	-0.943	-1.052	0.002
4	A	1005	ALA	0	0.043	0.023	5.868	2.267	2.267	0.000	0.000	0.000	0.000
5	A	1006	GLU	-1	-0.795	-0.886	4.625	-32.319	-32.152	-0.001	-0.006	-0.159	0.000
6	A	1007	ALA	0	-0.047	-0.008	7.143	1.336	1.336	0.000	0.000	0.000	0.000
7	A	1008	TYR	0	0.014	0.021	8.620	1.689	1.689	0.000	0.000	0.000	0.000
8	A	1009	PHE	0	-0.014	-0.001	10.549	1.824	1.824	0.000	0.000	0.000	0.000
9	A	1010	GLN	0	0.000	0.006	10.338	-2.085	-2.085	0.000	0.000	0.000	0.000
10	A	1011	ASN	0	-0.049	-0.050	7.543	2.752	2.752	0.000	0.000	0.000	0.000
11	A	1012	MET	0	-0.023	0.000	10.306	0.119	0.119	0.000	0.000	0.000	0.000
12	A	1013	VAL	0	-0.026	-0.015	13.689	1.451	1.451	0.000	0.000	0.000	0.000
13	A	1014	GLU	-1	-0.807	-0.878	14.911	-15.493	-15.493	0.000	0.000	0.000	0.000
14	A	1015	THR	0	-0.063	-0.039	17.459	0.534	0.534	0.000	0.000	0.000	0.000
15	A	1016	ALA	0	0.056	0.029	17.738	-0.472	-0.472	0.000	0.000	0.000	0.000
16	A	1017	THR	0	0.014	0.016	18.689	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	1018	PRO	0	-0.009	-0.016	17.115	0.188	0.188	0.000	0.000	0.000	0.000
18	A	1019	LEU	0	0.020	0.019	13.064	-0.259	-0.259	0.000	0.000	0.000	0.000
19	A	1020	GLU	-1	-0.812	-0.908	16.235	-13.452	-13.452	0.000	0.000	0.000	0.000
20	A	1021	GLN	0	-0.002	-0.004	19.455	0.418	0.418	0.000	0.000	0.000	0.000
21	A	1022	ILE	0	-0.029	-0.001	13.935	0.277	0.277	0.000	0.000	0.000	0.000
22	A	1023	ILE	0	-0.001	0.003	15.395	0.009	0.009	0.000	0.000	0.000	0.000
23	A	1024	LEU	0	0.033	0.014	17.617	0.399	0.399	0.000	0.000	0.000	0.000
24	A	1025	LEU	0	-0.029	-0.005	19.439	0.491	0.491	0.000	0.000	0.000	0.000
25	A	1026	TYR	0	0.020	-0.016	12.905	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	1027	ASP	-1	-0.835	-0.897	18.569	-12.998	-12.998	0.000	0.000	0.000	0.000
27	A	1028	LYS	1	0.768	0.862	21.255	11.106	11.106	0.000	0.000	0.000	0.000
28	A	1029	ALA	0	0.014	0.011	20.558	0.463	0.463	0.000	0.000	0.000	0.000
29	A	1030	ILE	0	-0.007	-0.011	17.639	0.310	0.310	0.000	0.000	0.000	0.000
30	A	1031	GLU	-1	-0.779	-0.857	21.969	-9.975	-9.975	0.000	0.000	0.000	0.000
31	A	1032	CYS	0	-0.054	-0.030	25.591	0.428	0.428	0.000	0.000	0.000	0.000
32	A	1033	LEU	0	0.020	0.010	21.899	0.297	0.297	0.000	0.000	0.000	0.000
33	A	1034	GLU	-1	-0.836	-0.927	23.978	-11.184	-11.184	0.000	0.000	0.000	0.000
34	A	1035	ARG	1	0.766	0.848	26.657	8.836	8.836	0.000	0.000	0.000	0.000
35	A	1036	ALA	0	0.005	-0.005	28.165	0.324	0.324	0.000	0.000	0.000	0.000
36	A	1037	ILE	0	-0.021	-0.023	24.880	0.275	0.275	0.000	0.000	0.000	0.000
37	A	1038	GLU	-1	-0.912	-0.931	29.420	-8.498	-8.498	0.000	0.000	0.000	0.000
38	A	1039	ILE	0	-0.006	-0.006	32.110	0.323	0.323	0.000	0.000	0.000	0.000
39	A	1040	TYR	0	-0.025	-0.019	31.091	0.294	0.294	0.000	0.000	0.000	0.000
40	A	1041	ASP	-1	-0.868	-0.929	33.842	-8.472	-8.472	0.000	0.000	0.000	0.000
41	A	1042	GLN	0	-0.027	-0.020	36.326	0.307	0.307	0.000	0.000	0.000	0.000
42	A	1043	VAL	0	0.018	0.029	35.654	0.229	0.229	0.000	0.000	0.000	0.000
43	A	1044	ASN	0	0.008	0.008	38.922	0.084	0.084	0.000	0.000	0.000	0.000
44	A	1045	GLU	-1	-0.840	-0.906	42.033	-6.914	-6.914	0.000	0.000	0.000	0.000
45	A	1046	LEU	0	-0.008	-0.012	41.725	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	1047	GLU	-1	-0.807	-0.899	41.850	-7.067	-7.067	0.000	0.000	0.000	0.000
47	A	1048	LYS	1	0.856	0.924	38.213	7.183	7.183	0.000	0.000	0.000	0.000
48	A	1049	ARG	1	0.853	0.913	37.205	7.080	7.080	0.000	0.000	0.000	0.000
49	A	1050	LYS	1	0.836	0.909	37.210	6.970	6.970	0.000	0.000	0.000	0.000
50	A	1051	GLU	-1	-0.726	-0.825	34.490	-8.639	-8.639	0.000	0.000	0.000	0.000
51	A	1052	PHE	0	-0.006	-0.006	30.868	-0.295	-0.295	0.000	0.000	0.000	0.000
52	A	1053	VAL	0	-0.022	-0.010	32.191	-0.295	-0.295	0.000	0.000	0.000	0.000
53	A	1054	GLU	-1	-0.828	-0.901	32.276	-8.517	-8.517	0.000	0.000	0.000	0.000
54	A	1055	ASN	0	-0.046	-0.023	29.709	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	1056	ILE	0	0.008	0.003	27.638	-0.459	-0.459	0.000	0.000	0.000	0.000
56	A	1057	ASP	-1	-0.904	-0.949	27.496	-9.936	-9.936	0.000	0.000	0.000	0.000
57	A	1058	ARG	1	0.801	0.877	27.888	8.788	8.788	0.000	0.000	0.000	0.000
58	A	1059	VAL	0	-0.015	-0.005	22.508	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	1060	TYR	0	-0.006	-0.004	23.351	-0.720	-0.720	0.000	0.000	0.000	0.000
60	A	1061	ASP	-1	-0.851	-0.927	23.908	-11.286	-11.286	0.000	0.000	0.000	0.000
61	A	1062	ILE	0	-0.048	-0.015	20.988	-0.420	-0.420	0.000	0.000	0.000	0.000
62	A	1063	ILE	0	-0.008	-0.011	18.013	-0.750	-0.750	0.000	0.000	0.000	0.000
63	A	1064	SER	0	-0.009	-0.012	19.420	-0.775	-0.775	0.000	0.000	0.000	0.000
64	A	1065	ALA	0	-0.048	0.002	20.912	-0.354	-0.354	0.000	0.000	0.000	0.000
65	A	1066	LEU	0	-0.005	-0.003	16.209	-0.600	-0.600	0.000	0.000	0.000	0.000
66	A	1067	LYS	1	0.835	0.903	15.907	16.274	16.274	0.000	0.000	0.000	0.000
67	A	1068	SER	0	-0.078	-0.064	16.771	-0.504	-0.504	0.000	0.000	0.000	0.000
68	A	1069	PHE	0	-0.028	-0.019	16.985	0.344	0.344	0.000	0.000	0.000	0.000
69	A	1070	LEU	0	-0.067	-0.009	11.085	-0.898	-0.898	0.000	0.000	0.000	0.000
70	A	1071	ASP	-1	-0.758	-0.874	11.392	-21.214	-21.214	0.000	0.000	0.000	0.000
71	A	1072	HIS	0	-0.079	-0.066	11.316	-2.193	-2.193	0.000	0.000	0.000	0.000
72	A	1073	GLU	-1	-0.874	-0.909	12.696	-18.622	-18.622	0.000	0.000	0.000	0.000
73	A	1074	LYS	1	0.751	0.852	11.130	18.824	18.824	0.000	0.000	0.000	0.000
74	A	1075	GLY	0	0.089	0.051	8.443	-2.347	-2.347	0.000	0.000	0.000	0.000
75	A	1076	LYS	1	0.736	0.858	4.708	31.323	31.451	-0.001	-0.004	-0.123	0.000
76	A	1077	GLU	-1	-0.784	-0.902	1.704	-106.093	-108.301	16.382	-7.675	-6.499	-0.095
77	A	1078	ILE	0	-0.062	-0.017	2.389	0.227	0.524	2.947	-0.659	-2.585	-0.005
78	A	1079	ALA	0	0.088	0.049	5.251	4.052	4.072	-0.001	-0.002	-0.016	0.000
79	A	1080	LYS	1	0.865	0.935	8.801	24.564	24.564	0.000	0.000	0.000	0.000
80	A	1081	ASN	0	-0.011	-0.011	5.580	6.097	6.097	0.000	0.000	0.000	0.000
81	A	1082	LEU	0	0.064	0.031	7.732	2.387	2.387	0.000	0.000	0.000	0.000
82	A	1083	ASP	-1	-0.774	-0.847	10.675	-17.364	-17.364	0.000	0.000	0.000	0.000
83	A	1084	THR	0	-0.059	-0.030	12.263	2.374	2.374	0.000	0.000	0.000	0.000
84	A	1085	ILE	0	0.020	0.008	9.801	1.504	1.504	0.000	0.000	0.000	0.000
85	A	1086	TYR	0	0.067	0.029	13.737	1.250	1.250	0.000	0.000	0.000	0.000
86	A	1087	THR	0	-0.053	-0.033	16.371	1.299	1.299	0.000	0.000	0.000	0.000
87	A	1088	ILE	0	-0.026	-0.006	15.750	0.944	0.944	0.000	0.000	0.000	0.000
88	A	1089	ILE	0	0.022	0.024	16.092	0.905	0.905	0.000	0.000	0.000	0.000
89	A	1090	LEU	0	0.010	0.007	19.800	0.734	0.734	0.000	0.000	0.000	0.000
90	A	1091	ASN	0	-0.005	-0.014	22.125	0.828	0.828	0.000	0.000	0.000	0.000
91	A	1092	THR	0	-0.044	-0.031	22.042	0.613	0.613	0.000	0.000	0.000	0.000
92	A	1093	LEU	0	0.003	0.000	22.657	0.505	0.505	0.000	0.000	0.000	0.000
93	A	1094	VAL	0	0.005	0.014	25.902	0.544	0.544	0.000	0.000	0.000	0.000
94	A	1095	LYS	1	0.749	0.880	26.788	11.133	11.133	0.000	0.000	0.000	0.000
95	A	1096	VAL	0	-0.005	-0.013	29.526	0.109	0.109	0.000	0.000	0.000	0.000
96	A	1097	ASP	-1	-0.881	-0.930	31.137	-9.655	-9.655	0.000	0.000	0.000	0.000
97	A	1098	LYS	1	0.800	0.912	28.239	10.068	10.068	0.000	0.000	0.000	0.000
98	A	1099	THR	0	0.008	-0.017	28.253	0.266	0.266	0.000	0.000	0.000	0.000
99	A	1100	LYS	1	0.824	0.893	28.406	8.857	8.857	0.000	0.000	0.000	0.000
100	A	1101	GLU	-1	-0.812	-0.878	25.763	-11.450	-11.450	0.000	0.000	0.000	0.000
101	A	1102	GLU	-1	-0.776	-0.881	23.738	-11.670	-11.670	0.000	0.000	0.000	0.000
102	A	1103	LEU	0	0.026	0.014	22.798	-0.533	-0.533	0.000	0.000	0.000	0.000
103	A	1104	GLN	0	0.023	-0.004	22.992	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	1105	LYS	1	0.838	0.907	19.947	11.950	11.950	0.000	0.000	0.000	0.000
105	A	1106	ILE	0	0.004	0.005	18.576	-0.719	-0.719	0.000	0.000	0.000	0.000
106	A	1107	LEU	0	-0.030	0.001	18.301	-0.579	-0.579	0.000	0.000	0.000	0.000
107	A	1108	GLU	-1	-0.842	-0.923	17.727	-13.417	-13.417	0.000	0.000	0.000	0.000
108	A	1109	ILE	0	-0.014	0.008	13.192	-0.618	-0.618	0.000	0.000	0.000	0.000
109	A	1110	LEU	0	-0.021	-0.012	13.822	-0.918	-0.918	0.000	0.000	0.000	0.000
110	A	1111	LYS	1	0.795	0.887	15.318	12.149	12.149	0.000	0.000	0.000	0.000
111	A	1112	ASP	-1	-0.887	-0.957	10.337	-21.454	-21.454	0.000	0.000	0.000	0.000
112	A	1113	LEU	0	-0.017	0.002	9.103	-1.190	-1.190	0.000	0.000	0.000	0.000
113	A	1114	ARG	1	0.852	0.908	11.088	13.680	13.680	0.000	0.000	0.000	0.000
114	A	1115	GLU	-1	-0.966	-0.974	12.172	-17.904	-17.904	0.000	0.000	0.000	0.000
115	A	1116	ALA	0	0.033	0.016	7.351	-0.365	-0.365	0.000	0.000	0.000	0.000
116	A	1117	TRP	0	-0.025	-0.028	9.390	-1.302	-1.302	0.000	0.000	0.000	0.000
117	A	1118	GLU	-1	-0.851	-0.937	11.613	-14.553	-14.553	0.000	0.000	0.000	0.000
118	A	1119	GLU	-1	-0.837	-0.893	8.669	-23.589	-23.589	0.000	0.000	0.000	0.000
119	A	1120	VAL	0	-0.011	-0.018	8.188	-0.165	-0.165	0.000	0.000	0.000	0.000
120	A	1121	LYS	1	0.842	0.918	10.567	14.902	14.902	0.000	0.000	0.000	0.000
121	A	1122	LYS	1	0.904	0.962	13.681	17.357	17.357	0.000	0.000	0.000	0.000
122	A	1123	LYS	1	0.733	0.838	6.660	26.138	26.138	0.000	0.000	0.000	0.000
123	A	1124	VAL	0	0.018	0.015	12.591	0.513	0.513	0.000	0.000	0.000	0.000
124	A	1125	HIS	0	-0.003	-0.009	14.644	0.260	0.260	0.000	0.000	0.000	0.000
125	A	1126	HIS	0	-0.108	-0.046	15.682	1.098	1.098	0.000	0.000	0.000	0.000
126	A	1127	HIS	0	-0.070	-0.043	15.074	0.040	0.040	0.000	0.000	0.000	0.000

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