FMO DATABASE

FMODB ID: G6JK1

Calculation Name: 4RWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q00609

Base Structure: X-ray

Registration Date: 2023-09-19

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-848485.124006
FMO2-HF: Nuclear repulsion	806039.783457
FMO2-HF: Total energy	-42445.340549
FMO2-MP2: Total energy	-42570.147551

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-12.979	-3.976	7.523	-5.288	-11.237	-0.018

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.007

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	2	GLN	0	-0.032	-0.034	2.741	-2.112	1.474	0.542	-1.616	-2.511	-0.005
4	A	3	LEU	0	0.019	0.020	4.626	0.066	0.150	-0.001	-0.018	-0.065	0.000
5	A	4	SER	0	-0.006	-0.011	8.188	0.177	0.177	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.894	0.952	11.017	-0.296	-0.296	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.013	0.001	14.071	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.028	-0.028	17.282	0.040	0.040	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.928	0.954	19.385	-0.230	-0.230	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.813	-0.870	17.193	0.197	0.197	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.943	0.972	18.312	-0.222	-0.222	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.061	-0.048	11.950	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.031	0.026	12.860	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.033	-0.020	9.024	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.027	0.002	8.335	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	CYS	0	0.013	0.020	8.093	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.818	0.884	7.108	-0.866	-0.866	0.000	0.000	0.000	0.000
18	A	17	TYR	0	-0.016	0.011	10.156	0.033	0.033	0.000	0.000	0.000	0.000
19	A	18	ASN	0	0.014	0.002	12.984	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.034	-0.018	15.952	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.016	0.000	18.224	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	21	HIS	0	-0.006	0.006	20.306	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.832	-0.894	18.352	0.499	0.499	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.821	-0.922	21.215	0.223	0.223	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.944	-0.968	23.665	0.305	0.305	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.058	-0.016	24.685	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.867	-0.926	23.138	0.292	0.292	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.778	-0.900	19.897	0.466	0.466	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.844	0.932	20.197	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.034	0.025	15.050	0.051	0.051	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.042	-0.028	15.111	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	31	TRP	0	0.008	0.008	8.853	0.200	0.200	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.007	-0.002	11.015	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.924	0.966	9.488	-0.698	-0.698	0.000	0.000	0.000	0.000
35	A	34	HIS	0	-0.070	-0.025	9.154	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.871	-0.935	10.679	0.409	0.409	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.909	0.966	13.056	-0.718	-0.718	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.010	0.004	13.880	0.115	0.115	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.044	-0.026	13.588	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.026	-0.027	16.510	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	40	SER	0	0.019	0.003	17.444	0.047	0.047	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.016	-0.002	19.694	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.003	-0.003	21.254	0.012	0.012	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.041	0.030	23.972	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.100	0.058	24.185	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.896	0.959	25.140	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.015	0.007	20.922	0.020	0.020	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.861	0.945	22.771	-0.375	-0.375	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.048	0.022	20.429	0.035	0.035	0.000	0.000	0.000	0.000
50	A	49	TRP	0	0.028	-0.005	19.745	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.006	-0.023	21.883	0.010	0.010	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.844	-0.914	17.978	0.486	0.486	0.000	0.000	0.000	0.000
53	A	52	TYR	0	0.011	-0.006	15.373	0.052	0.052	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.864	0.940	20.743	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.004	-0.009	24.063	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.818	0.907	17.693	-0.473	-0.473	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.053	-0.029	17.627	0.043	0.043	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.020	-0.012	19.169	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.033	0.023	16.856	0.087	0.087	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.827	-0.895	17.203	0.429	0.429	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.001	-0.032	18.243	0.054	0.054	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.005	0.018	19.602	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.024	-0.018	14.977	0.040	0.040	0.000	0.000	0.000	0.000
64	A	63	TYR	0	0.011	-0.009	14.645	0.121	0.121	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.014	-0.022	13.160	0.182	0.182	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.019	0.015	12.296	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.003	-0.006	14.179	0.027	0.027	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.007	0.011	13.043	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.017	-0.027	16.995	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.002	-0.001	20.251	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.019	-0.003	14.403	0.013	0.013	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.061	0.024	17.660	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.062	0.009	16.607	0.060	0.060	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.019	-0.004	15.364	0.030	0.030	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.746	-0.843	13.893	0.614	0.614	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.886	0.971	11.091	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	76	GLY	0	-0.024	-0.024	8.266	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	77	THR	0	-0.008	-0.009	2.599	-0.030	0.943	0.682	-0.343	-1.312	-0.001
79	A	78	TYR	0	-0.062	-0.049	5.478	-1.387	-1.387	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.019	-0.010	5.969	0.848	0.994	-0.001	-0.008	-0.137	0.000
81	A	81	VAL	0	0.010	-0.008	10.005	0.083	0.083	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.053	0.040	12.644	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.031	-0.018	15.489	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.978	0.997	18.287	-0.238	-0.238	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.819	0.915	21.937	-0.247	-0.247	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.854	-0.935	24.566	0.162	0.162	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.885	0.938	27.587	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.003	-0.004	28.315	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.022	0.010	25.237	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.020	0.014	20.191	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.858	-0.920	20.113	0.194	0.194	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.051	-0.033	13.651	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.749	0.841	16.348	-0.419	-0.419	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.005	-0.012	9.682	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.003	0.002	7.927	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.004	0.019	5.887	0.204	0.204	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.001	-0.011	2.428	-1.586	-0.958	2.957	-0.784	-2.800	-0.003
98	A	98	VAL	0	0.037	0.020	2.734	-1.837	0.470	0.834	-1.451	-1.690	-0.015
99	A	99	LYS	1	0.935	0.977	2.877	-3.308	-2.009	2.490	-1.121	-2.669	0.005
100	A	100	LEU	0	0.007	0.011	4.437	-2.046	-2.066	0.020	0.053	-0.053	0.001
101	A	101	SER	0	-0.045	-0.041	7.987	0.099	0.099	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.023	0.013	9.916	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.952	0.967	13.646	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.078	0.044	16.852	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)