FMO DATABASE

FMODB ID: 98Q72

Calculation Name: 4OLO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OLO

Chain ID: A

ChEMBL ID:

UniProt ID: C5EE96

Base Structure: X-ray

Registration Date: 2023-09-23

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-546289.956682
FMO2-HF: Nuclear repulsion	511300.099376
FMO2-HF: Total energy	-34989.857306
FMO2-MP2: Total energy	-35086.020221

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:1:MET)

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

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.
-26.323	-15.029	16.506	-9.418	-18.388	-0.068

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.027

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	3	TYR	0	0.051	0.012	2.373	-2.555	-0.833	4.711	-1.882	-4.551	-0.005
4	A	4	ARG	1	0.888	0.940	5.727	0.055	0.055	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.044	0.032	9.333	0.070	0.070	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.034	-0.012	12.374	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.903	0.956	15.603	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.027	-0.019	18.693	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	0.015	18.502	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.016	0.009	20.558	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.020	-0.003	22.261	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.036	0.023	23.457	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.036	-0.026	17.722	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.023	0.005	18.966	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.889	-0.950	20.069	0.169	0.169	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.110	-0.046	17.458	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.041	-0.011	13.587	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.015	0.001	17.266	0.033	0.033	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.927	-0.975	20.545	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	34	ALA	0	0.008	-0.002	16.405	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.008	0.012	13.005	0.011	0.011	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.009	0.005	10.875	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.035	-0.030	8.724	0.108	0.108	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.040	0.004	2.865	-0.887	-0.528	1.514	-0.336	-1.538	0.001
25	A	39	GLN	0	0.019	0.023	3.970	-0.017	0.307	0.000	-0.071	-0.252	0.000
26	A	40	GLY	0	0.042	0.010	2.487	-3.689	-1.341	2.430	-2.379	-2.400	-0.018
27	A	41	ARG	1	0.904	0.954	3.460	-0.846	-0.707	0.018	0.153	-0.311	0.000
28	A	42	MET	0	0.019	0.004	5.525	0.508	0.508	0.000	0.000	0.000	0.000
29	A	43	ILE	0	-0.002	-0.003	7.578	0.111	0.111	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-0.766	-0.896	2.745	-5.698	-3.749	3.543	-2.062	-3.430	-0.018
31	A	45	MET	0	0.008	0.011	4.096	-1.133	-0.426	0.106	-0.186	-0.628	-0.001
32	A	46	VAL	0	-0.016	-0.003	5.219	-0.853	-0.846	-0.001	-0.009	0.002	0.000
33	A	47	CYS	0	-0.047	-0.024	5.222	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	48	ALA	0	0.031	0.014	3.010	-0.779	-0.339	0.074	-0.108	-0.406	0.000
35	A	49	ALA	0	0.018	-0.003	4.948	-0.120	-0.117	-0.001	-0.003	0.001	0.000
36	A	50	ASP	-1	-0.857	-0.918	8.463	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	51	VAL	0	-0.052	-0.023	6.979	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	52	ALA	0	-0.004	-0.014	8.259	0.007	0.007	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.911	-0.962	9.849	0.121	0.121	0.000	0.000	0.000	0.000
40	A	54	LYS	1	0.766	0.893	12.311	0.258	0.258	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.031	0.004	11.738	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	56	VAL	0	-0.018	-0.025	13.746	0.052	0.052	0.000	0.000	0.000	0.000
43	A	57	GLY	0	-0.006	-0.008	16.263	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	58	VAL	0	-0.034	-0.008	12.273	0.010	0.010	0.000	0.000	0.000	0.000
45	A	59	THR	0	-0.038	-0.006	15.606	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	60	VAL	0	-0.011	-0.007	10.713	0.022	0.022	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.880	-0.938	12.756	0.250	0.250	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.885	-0.924	11.642	0.639	0.639	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.003	0.006	11.963	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.850	0.919	13.033	-0.429	-0.429	0.000	0.000	0.000	0.000
51	A	65	GLY	0	0.059	0.023	15.668	0.012	0.012	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.035	-0.013	18.926	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	67	CYS	0	0.025	0.007	21.309	0.012	0.012	0.000	0.000	0.000	0.000
54	A	68	PRO	0	-0.038	-0.025	20.636	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	69	GLN	0	0.001	-0.008	17.987	0.057	0.057	0.000	0.000	0.000	0.000
56	A	70	ASN	0	-0.043	-0.025	14.410	0.065	0.065	0.000	0.000	0.000	0.000
57	A	71	MET	0	-0.002	0.010	8.571	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.008	-0.003	10.795	0.127	0.127	0.000	0.000	0.000	0.000
59	A	73	LEU	0	-0.028	-0.021	7.638	0.221	0.221	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.006	0.017	6.267	-0.131	-0.131	0.000	0.000	0.000	0.000
61	A	75	ALA	0	-0.014	-0.012	8.845	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	76	ILE	0	0.006	0.006	7.760	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	77	PHE	0	0.008	-0.013	12.036	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.084	0.031	15.711	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.841	-0.888	17.802	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	80	THR	0	-0.002	-0.033	17.253	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.006	0.009	16.229	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	82	SER	0	-0.016	-0.020	16.086	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.012	0.004	12.150	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.919	-0.981	11.525	-0.328	-0.328	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.035	0.025	11.652	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	86	ALA	0	0.022	0.010	10.089	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	87	MET	0	-0.082	-0.035	7.199	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.940	-0.968	6.829	-1.117	-1.117	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.932	-0.985	8.575	-1.096	-1.096	0.000	0.000	0.000	0.000
76	A	90	ILE	0	-0.016	0.003	2.608	-0.834	-0.446	0.410	-0.094	-0.703	0.000
77	A	91	ARG	1	0.925	0.964	4.294	1.767	2.113	0.000	-0.062	-0.285	0.000
78	A	92	LYS	1	0.890	0.954	5.323	0.499	0.523	-0.001	-0.001	-0.023	0.000
79	A	93	LYS	1	0.950	0.976	6.479	0.920	0.920	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.947	-0.952	2.189	-10.100	-7.666	3.704	-2.367	-3.771	-0.027
81	A	95	THR	0	-0.137	-0.074	4.598	0.401	0.505	-0.001	-0.011	-0.093	0.000
82	A	96	GLU	-1	-0.874	-0.951	7.606	-0.797	-0.797	0.000	0.000	0.000	0.000
83	A	97	ALA	0	-0.059	-0.022	10.298	0.221	0.221	0.000	0.000	0.000	0.000
84	A	98	GLY	0	0.015	0.010	12.127	0.095	0.095	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.877	-0.932	14.478	-0.462	-0.462	0.000	0.000	0.000	0.000
86	A	100	GLY	0	-0.081	-0.051	18.000	0.032	0.032	0.000	0.000	0.000	0.000
87	A	101	TRP	0	-0.037	-0.015	15.450	0.018	0.018	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.051	-0.014	17.153	0.024	0.024	0.000	0.000	0.000	0.000

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