FMO DATABASE

FMODB ID: K9113

Calculation Name: 1OPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OPC

Chain ID: A

ChEMBL ID:

UniProt ID: P0AA16

Base Structure: X-ray

Registration Date: 2023-09-20

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-782935.258333
FMO2-HF: Nuclear repulsion	742409.021212
FMO2-HF: Total energy	-40526.237121
FMO2-MP2: Total energy	-40643.195274

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:137:VAL)

Summations of interaction energy for fragment #1(A:137:VAL)

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.
1.832	-6.516	26.85	-5.733	-12.77	-0.035

Interaction energy analysis for fragmet #1(A:137:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.026

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

Sort

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	139	ALA	0	0.035	0.031	3.803	0.145	2.429	-0.031	-1.190	-1.062	-0.003
4	A	140	PHE	0	-0.019	-0.006	6.736	-0.234	-0.234	0.000	0.000	0.000	0.000
5	A	141	GLY	0	0.040	0.028	10.326	0.156	0.156	0.000	0.000	0.000	0.000
6	A	142	LYS	1	0.912	0.962	12.204	-0.218	-0.218	0.000	0.000	0.000	0.000
7	A	143	PHE	0	-0.006	0.005	9.620	0.089	0.089	0.000	0.000	0.000	0.000
8	A	144	LYS	1	0.868	0.894	5.492	-0.622	-0.622	0.000	0.000	0.000	0.000
9	A	145	LEU	0	-0.002	-0.006	4.102	-0.511	-0.158	-0.001	-0.071	-0.282	0.000
10	A	146	ASN	0	0.046	0.016	2.010	0.071	2.534	5.239	-3.553	-4.149	-0.030
11	A	147	LEU	0	0.003	-0.028	1.955	3.986	-9.289	21.477	-1.635	-6.568	-0.001
12	A	148	GLY	0	-0.007	0.006	2.609	-1.203	-1.455	0.167	0.731	-0.645	-0.001
13	A	149	THR	0	-0.050	-0.063	4.562	-0.271	-0.192	-0.001	-0.015	-0.064	0.000
14	A	150	ARG	1	0.775	0.883	5.941	-1.087	-1.087	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.844	-0.880	6.376	1.100	1.100	0.000	0.000	0.000	0.000
16	A	152	MET	0	-0.013	-0.014	6.624	0.925	0.925	0.000	0.000	0.000	0.000
17	A	153	PHE	0	0.008	0.024	7.883	-0.259	-0.259	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.911	0.942	10.792	-0.312	-0.312	0.000	0.000	0.000	0.000
19	A	155	GLU	-1	-0.895	-0.959	13.054	0.145	0.145	0.000	0.000	0.000	0.000
20	A	156	ASP	-1	-0.855	-0.895	11.157	0.321	0.321	0.000	0.000	0.000	0.000
21	A	157	GLU	-1	-0.944	-0.962	12.760	0.299	0.299	0.000	0.000	0.000	0.000
22	A	158	PRO	0	-0.038	-0.016	13.010	0.088	0.088	0.000	0.000	0.000	0.000
23	A	159	MET	0	-0.023	-0.007	12.257	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	160	PRO	0	-0.020	-0.015	12.637	0.131	0.131	0.000	0.000	0.000	0.000
25	A	161	LEU	0	0.019	0.006	9.318	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	162	THR	0	-0.004	-0.018	13.408	0.025	0.025	0.000	0.000	0.000	0.000
27	A	163	SER	0	0.016	0.016	14.381	0.057	0.057	0.000	0.000	0.000	0.000
28	A	164	GLY	0	0.002	-0.012	14.606	0.028	0.028	0.000	0.000	0.000	0.000
29	A	165	GLU	-1	-0.831	-0.920	14.181	0.407	0.407	0.000	0.000	0.000	0.000
30	A	166	PHE	0	0.089	0.022	6.631	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	167	ALA	0	-0.076	-0.019	10.549	0.035	0.035	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.028	-0.016	11.997	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	169	LEU	0	0.024	0.023	8.631	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	170	LYS	1	0.928	0.965	6.260	-0.752	-0.752	0.000	0.000	0.000	0.000
35	A	171	ALA	0	-0.020	-0.002	8.053	-0.115	-0.115	0.000	0.000	0.000	0.000
36	A	172	LEU	0	0.023	0.010	10.399	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	173	VAL	0	0.010	0.008	4.877	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	174	SER	0	-0.038	-0.015	6.019	-0.194	-0.194	0.000	0.000	0.000	0.000
39	A	175	HIS	1	0.774	0.875	6.899	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	176	PRO	0	0.044	0.045	8.043	0.044	0.044	0.000	0.000	0.000	0.000
41	A	177	ARG	1	0.954	0.948	10.480	0.217	0.217	0.000	0.000	0.000	0.000
42	A	178	GLU	-1	-0.927	-0.957	13.277	-0.106	-0.106	0.000	0.000	0.000	0.000
43	A	179	PRO	0	-0.023	-0.017	15.106	0.025	0.025	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.046	-0.016	13.167	0.006	0.006	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.059	0.037	17.750	0.014	0.014	0.000	0.000	0.000	0.000
46	A	182	ARG	1	1.000	0.970	19.722	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	183	ASP	-1	-0.873	-0.913	20.928	0.080	0.080	0.000	0.000	0.000	0.000
48	A	184	LYS	1	0.910	0.955	16.391	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	185	LEU	0	0.034	0.007	14.759	0.015	0.015	0.000	0.000	0.000	0.000
50	A	186	MET	0	0.020	0.014	16.605	0.034	0.034	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.042	-0.041	18.479	0.020	0.020	0.000	0.000	0.000	0.000
52	A	188	LEU	0	-0.037	-0.033	12.954	0.000	0.000	0.000	0.000	0.000	0.000
53	A	189	ALA	0	-0.017	-0.001	13.575	0.039	0.039	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.858	0.955	15.061	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	191	GLY	0	0.069	0.045	15.058	0.005	0.005	0.000	0.000	0.000	0.000
56	A	192	ARG	1	0.890	0.932	15.825	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	193	GLU	-1	-0.789	-0.882	14.742	0.431	0.431	0.000	0.000	0.000	0.000
58	A	194	TYR	0	0.029	0.027	18.565	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	195	SER	0	0.067	0.007	15.970	0.025	0.025	0.000	0.000	0.000	0.000
60	A	196	ALA	0	-0.015	-0.011	17.842	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	197	MET	0	-0.021	-0.016	19.317	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.746	-0.834	19.269	0.321	0.321	0.000	0.000	0.000	0.000
63	A	199	ARG	1	0.820	0.882	19.215	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	200	SER	0	0.024	0.021	22.313	0.006	0.006	0.000	0.000	0.000	0.000
65	A	201	ILE	0	0.090	0.028	18.335	0.012	0.012	0.000	0.000	0.000	0.000
66	A	202	ASP	-1	-0.805	-0.884	20.371	0.115	0.115	0.000	0.000	0.000	0.000
67	A	203	VAL	0	0.011	0.006	22.459	0.004	0.004	0.000	0.000	0.000	0.000
68	A	204	GLN	0	-0.016	-0.007	17.417	0.018	0.018	0.000	0.000	0.000	0.000
69	A	205	ILE	0	-0.011	-0.003	16.624	0.028	0.028	0.000	0.000	0.000	0.000
70	A	206	SER	0	-0.021	0.001	18.671	0.006	0.006	0.000	0.000	0.000	0.000
71	A	207	ARG	1	0.885	0.942	19.219	-0.266	-0.266	0.000	0.000	0.000	0.000
72	A	208	LEU	0	0.022	0.007	12.966	0.010	0.010	0.000	0.000	0.000	0.000
73	A	209	ARG	1	0.850	0.904	16.037	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	210	ARG	1	0.931	0.967	18.152	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	211	MET	0	-0.066	-0.014	13.646	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	212	VAL	0	-0.026	-0.028	12.143	0.019	0.019	0.000	0.000	0.000	0.000
77	A	213	GLU	-1	-0.823	-0.897	15.313	0.070	0.070	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.910	-0.957	18.328	0.138	0.138	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.808	-0.905	21.218	0.068	0.068	0.000	0.000	0.000	0.000
80	A	216	PRO	0	-0.072	-0.056	21.544	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	217	ALA	0	-0.038	-0.009	22.601	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	218	HIS	0	-0.072	-0.027	24.153	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	219	PRO	0	-0.061	-0.009	18.835	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	220	ARG	1	0.890	0.915	14.637	0.097	0.097	0.000	0.000	0.000	0.000
85	A	221	TYR	0	-0.048	-0.019	12.702	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	222	ILE	0	0.010	0.005	13.455	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	223	GLN	0	-0.011	0.002	15.666	0.006	0.006	0.000	0.000	0.000	0.000
88	A	224	THR	0	0.020	0.003	18.484	0.015	0.015	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.012	0.007	19.656	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	226	TRP	0	0.060	0.016	22.562	0.010	0.010	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.030	0.021	26.067	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.015	-0.019	22.105	0.000	0.000	0.000	0.000	0.000	0.000
93	A	229	GLY	0	-0.047	-0.025	20.922	0.009	0.009	0.000	0.000	0.000	0.000
94	A	230	TYR	0	-0.084	-0.051	17.260	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	231	VAL	0	0.005	0.005	15.087	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	232	PHE	0	0.040	0.039	8.153	0.023	0.023	0.000	0.000	0.000	0.000
97	A	233	VAL	0	-0.016	-0.008	12.518	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	234	PRO	0	0.047	0.026	9.382	0.039	0.039	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.872	-0.926	10.834	-0.293	-0.293	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:VAL)