FMO DATABASE

FMODB ID: 49MMN

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-783031.983139
FMO2-HF: Nuclear repulsion	742504.869481
FMO2-HF: Total energy	-40527.113659
FMO2-MP2: Total energy	-40644.038589

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.
-6.495	-0.37	9.58	-5.543	-10.161	-0.025

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 : -0.050 / q_NPA : -0.029

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	0.040	0.037	3.803	-0.123	2.188	-0.030	-1.198	-1.083	-0.001
4	A	140	PHE	0	-0.034	-0.027	6.752	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	141	GLY	0	0.055	0.042	10.377	0.137	0.137	0.000	0.000	0.000	0.000
6	A	142	LYS	1	0.828	0.910	12.218	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	143	PHE	0	-0.009	0.001	9.909	0.072	0.072	0.000	0.000	0.000	0.000
8	A	144	LYS	1	0.841	0.892	5.618	-0.632	-0.632	0.000	0.000	0.000	0.000
9	A	145	LEU	0	-0.002	-0.015	4.340	-0.579	-0.288	-0.001	-0.049	-0.240	0.000
10	A	146	ASN	0	0.020	0.010	2.510	-0.896	3.080	2.542	-2.861	-3.657	-0.027
11	A	147	LEU	0	0.001	-0.024	2.072	-3.399	-4.276	6.929	-1.464	-4.588	0.003
12	A	148	GLY	0	-0.018	0.004	2.641	-1.257	-0.897	0.141	0.042	-0.543	0.000
13	A	149	THR	0	-0.064	-0.075	4.587	-0.183	-0.119	-0.001	-0.013	-0.050	0.000
14	A	150	ARG	1	0.779	0.880	6.316	-0.840	-0.840	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.806	-0.857	6.790	0.978	0.978	0.000	0.000	0.000	0.000
16	A	152	MET	0	-0.033	-0.026	6.888	0.855	0.855	0.000	0.000	0.000	0.000
17	A	153	PHE	0	0.017	0.025	7.709	-0.264	-0.264	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.943	0.960	10.802	-0.293	-0.293	0.000	0.000	0.000	0.000
19	A	155	GLU	-1	-0.889	-0.964	13.097	0.166	0.166	0.000	0.000	0.000	0.000
20	A	156	ASP	-1	-0.849	-0.907	10.657	0.388	0.388	0.000	0.000	0.000	0.000
21	A	157	GLU	-1	-0.936	-0.946	12.765	0.290	0.290	0.000	0.000	0.000	0.000
22	A	158	PRO	0	-0.032	-0.009	13.009	0.090	0.090	0.000	0.000	0.000	0.000
23	A	159	MET	0	-0.015	-0.007	12.694	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	160	PRO	0	-0.031	-0.020	12.695	0.117	0.117	0.000	0.000	0.000	0.000
25	A	161	LEU	0	0.002	-0.004	9.661	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	162	THR	0	0.012	-0.010	13.449	0.013	0.013	0.000	0.000	0.000	0.000
27	A	163	SER	0	0.003	-0.007	14.391	0.049	0.049	0.000	0.000	0.000	0.000
28	A	164	GLY	0	0.028	0.001	14.703	0.025	0.025	0.000	0.000	0.000	0.000
29	A	165	GLU	-1	-0.794	-0.877	14.248	0.379	0.379	0.000	0.000	0.000	0.000
30	A	166	PHE	0	0.106	0.040	6.840	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	167	ALA	0	-0.077	-0.021	10.586	0.042	0.042	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.003	-0.014	12.008	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	169	LEU	0	0.031	0.029	8.779	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	170	LYS	1	0.894	0.942	6.420	-0.680	-0.680	0.000	0.000	0.000	0.000
35	A	171	ALA	0	-0.009	0.019	8.039	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	172	LEU	0	0.026	0.002	10.530	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	173	VAL	0	-0.001	0.003	5.127	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	174	SER	0	-0.044	-0.034	6.143	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	175	HIS	1	0.746	0.875	7.008	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	176	PRO	0	0.042	0.040	8.114	0.026	0.026	0.000	0.000	0.000	0.000
41	A	177	ARG	1	0.891	0.921	10.549	0.165	0.165	0.000	0.000	0.000	0.000
42	A	178	GLU	-1	-0.888	-0.935	13.038	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	179	PRO	0	-0.020	-0.023	15.209	0.025	0.025	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.049	-0.013	13.345	0.001	0.001	0.000	0.000	0.000	0.000
45	A	181	SER	0	0.014	0.000	17.872	0.011	0.011	0.000	0.000	0.000	0.000
46	A	182	ARG	1	0.929	0.910	19.857	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	183	ASP	-1	-0.796	-0.878	20.928	0.084	0.084	0.000	0.000	0.000	0.000
48	A	184	LYS	1	0.939	0.984	16.431	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	185	LEU	0	0.021	0.005	14.995	0.014	0.014	0.000	0.000	0.000	0.000
50	A	186	MET	0	0.020	0.018	16.599	0.030	0.030	0.000	0.000	0.000	0.000
51	A	187	ASN	0	-0.073	-0.057	18.482	0.011	0.011	0.000	0.000	0.000	0.000
52	A	188	LEU	0	-0.016	-0.012	12.921	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	189	ALA	0	-0.024	-0.005	13.578	0.033	0.033	0.000	0.000	0.000	0.000
54	A	190	ARG	1	0.842	0.927	15.071	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	191	GLY	0	0.072	0.048	15.209	0.005	0.005	0.000	0.000	0.000	0.000
56	A	192	ARG	1	0.888	0.931	15.970	-0.156	-0.156	0.000	0.000	0.000	0.000
57	A	193	GLU	-1	-0.796	-0.874	14.421	0.386	0.386	0.000	0.000	0.000	0.000
58	A	194	TYR	0	0.044	0.029	18.725	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	195	SER	0	0.048	0.007	16.214	0.022	0.022	0.000	0.000	0.000	0.000
60	A	196	ALA	0	0.017	0.002	18.066	0.000	0.000	0.000	0.000	0.000	0.000
61	A	197	MET	0	-0.019	-0.012	19.338	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.772	-0.842	19.044	0.290	0.290	0.000	0.000	0.000	0.000
63	A	199	ARG	1	0.795	0.876	19.063	-0.276	-0.276	0.000	0.000	0.000	0.000
64	A	200	SER	0	0.049	0.029	22.373	0.007	0.007	0.000	0.000	0.000	0.000
65	A	201	ILE	0	0.083	0.027	18.382	0.013	0.013	0.000	0.000	0.000	0.000
66	A	202	ASP	-1	-0.775	-0.855	20.518	0.128	0.128	0.000	0.000	0.000	0.000
67	A	203	VAL	0	0.019	0.014	22.617	0.004	0.004	0.000	0.000	0.000	0.000
68	A	204	GLN	0	-0.001	0.004	17.672	0.018	0.018	0.000	0.000	0.000	0.000
69	A	205	ILE	0	-0.008	-0.003	16.560	0.028	0.028	0.000	0.000	0.000	0.000
70	A	206	SER	0	-0.020	0.003	18.859	0.009	0.009	0.000	0.000	0.000	0.000
71	A	207	ARG	1	0.839	0.900	19.273	-0.265	-0.265	0.000	0.000	0.000	0.000
72	A	208	LEU	0	0.004	0.000	13.155	0.012	0.012	0.000	0.000	0.000	0.000
73	A	209	ARG	1	0.836	0.889	16.241	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	210	ARG	1	0.934	0.968	18.369	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	211	MET	0	-0.066	-0.012	14.228	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	212	VAL	0	-0.024	-0.026	12.437	0.020	0.020	0.000	0.000	0.000	0.000
77	A	213	GLU	-1	-0.827	-0.898	15.545	0.125	0.125	0.000	0.000	0.000	0.000
78	A	214	GLU	-1	-0.847	-0.913	18.581	0.169	0.169	0.000	0.000	0.000	0.000
79	A	215	ASP	-1	-0.783	-0.882	21.475	0.084	0.084	0.000	0.000	0.000	0.000
80	A	216	PRO	0	-0.081	-0.053	21.696	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	217	ALA	0	-0.037	-0.010	22.841	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	218	HIS	0	-0.078	-0.046	24.243	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	219	PRO	0	-0.043	0.003	18.908	0.000	0.000	0.000	0.000	0.000	0.000
84	A	220	ARG	1	0.864	0.901	14.579	0.018	0.018	0.000	0.000	0.000	0.000
85	A	221	TYR	0	-0.051	-0.036	12.557	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	222	ILE	0	0.021	0.012	13.551	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	223	GLN	0	-0.008	0.011	15.776	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	224	THR	0	0.024	0.001	18.598	0.015	0.015	0.000	0.000	0.000	0.000
89	A	225	VAL	0	-0.014	0.007	19.873	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	226	TRP	0	0.063	0.019	22.668	0.008	0.008	0.000	0.000	0.000	0.000
91	A	227	GLY	0	0.024	0.016	26.175	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.002	-0.011	22.294	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	229	GLY	0	-0.050	-0.029	21.048	0.007	0.007	0.000	0.000	0.000	0.000
94	A	230	TYR	0	-0.075	-0.045	17.520	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	231	VAL	0	0.010	0.011	15.111	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	232	PHE	0	0.044	0.038	8.203	0.020	0.020	0.000	0.000	0.000	0.000
97	A	233	VAL	0	-0.013	-0.005	12.619	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	234	PRO	0	0.036	0.022	9.544	0.036	0.036	0.000	0.000	0.000	0.000
99	A	235	ASP	-1	-0.829	-0.888	10.844	-0.169	-0.169	0.000	0.000	0.000	0.000

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