FMO DATABASE

FMODB ID: G57V1

Calculation Name: 4RS8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RS8

Chain ID: A

ChEMBL ID:

UniProt ID: O93706

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	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	84
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-575361.263796
FMO2-HF: Nuclear repulsion	542024.428691
FMO2-HF: Total energy	-33336.835105
FMO2-MP2: Total energy	-33436.508934

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:9:TYR)

Summations of interaction energy for fragment #1(A:9:TYR)

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.
-19.717	-8.559	6.384	-6.039	-11.504	-0.006

Interaction energy analysis for fragmet #1(A:9:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.038

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	11	PHE	0	0.049	0.031	3.819	-1.662	-0.153	-0.010	-0.636	-0.864	0.001
4	A	12	LEU	0	-0.006	0.010	3.357	-0.682	-0.039	0.013	-0.149	-0.508	0.000
5	A	13	THR	0	0.037	0.009	2.414	-5.143	-3.214	3.079	-2.197	-2.811	-0.026
6	A	14	PRO	0	0.065	0.011	2.934	-3.613	-0.703	0.527	-1.020	-2.418	0.010
7	A	15	ARG	1	0.936	0.974	3.824	-0.597	-0.410	0.023	-0.028	-0.182	0.001
8	A	16	ALA	0	0.002	0.019	5.712	0.009	0.009	0.000	0.000	0.000	0.000
9	A	17	TYR	0	0.056	0.021	2.341	-2.180	-0.633	0.871	-0.613	-1.805	-0.002
10	A	18	ILE	0	-0.015	-0.006	6.260	0.199	0.199	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.008	-0.016	8.294	0.089	0.089	0.000	0.000	0.000	0.000
12	A	20	VAL	0	0.022	0.005	9.684	0.062	0.062	0.000	0.000	0.000	0.000
13	A	21	HIS	0	-0.002	0.001	9.804	0.014	0.014	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.007	-0.014	11.626	0.074	0.074	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.044	-0.004	14.128	0.042	0.042	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.927	0.980	12.367	0.431	0.431	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.013	-0.001	15.048	0.021	0.021	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.004	0.022	17.503	0.027	0.027	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.788	0.847	18.589	0.080	0.080	0.000	0.000	0.000	0.000
20	A	28	ALA	0	0.018	0.018	14.887	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	29	LYS	1	0.836	0.916	16.395	0.065	0.065	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.008	-0.003	13.038	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	31	SER	0	0.031	0.007	11.784	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.756	-0.874	12.111	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	33	ILE	0	-0.025	-0.009	8.806	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.084	-0.042	7.587	-0.231	-0.231	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.882	-0.938	7.433	-0.379	-0.379	0.000	0.000	0.000	0.000
28	A	36	ASN	0	-0.046	-0.031	9.442	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.088	-0.064	5.424	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.029	-0.016	4.383	-1.700	-1.610	-0.001	-0.015	-0.074	0.000
31	A	39	ILE	0	-0.054	0.001	2.089	-2.564	-0.572	1.879	-1.318	-2.552	0.010
32	A	40	PRO	0	0.051	0.028	3.998	-0.461	-0.110	0.003	-0.063	-0.290	0.000
33	A	41	TYR	0	0.076	0.025	6.900	0.018	0.018	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.050	0.011	10.159	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.049	0.032	5.211	-0.376	-0.376	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.012	0.024	7.220	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	45	ILE	0	0.019	0.014	9.122	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.043	-0.028	10.826	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.038	-0.049	7.939	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	48	ILE	0	0.025	0.018	10.819	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.960	0.988	13.304	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	50	TRP	0	0.066	0.030	12.825	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.028	0.005	11.074	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.080	-0.034	15.278	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	53	ALA	0	-0.024	-0.013	18.327	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.811	-0.902	17.112	-0.124	-0.124	0.000	0.000	0.000	0.000
47	A	55	GLY	0	-0.003	0.016	19.497	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	TYR	0	-0.047	-0.028	15.811	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.002	0.000	14.634	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.008	-0.002	18.048	0.016	0.016	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.946	0.973	20.176	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.775	-0.859	21.575	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	61	GLN	0	-0.013	-0.003	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.836	0.918	24.260	0.043	0.043	0.000	0.000	0.000	0.000
55	A	63	GLY	0	0.044	0.027	26.343	0.000	0.000	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.866	-0.926	26.996	0.005	0.005	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.804	-0.876	21.971	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.015	-0.025	19.884	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.031	-0.030	19.048	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.036	-0.029	15.919	0.019	0.019	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.940	0.965	17.855	0.050	0.050	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.030	0.017	14.617	0.013	0.013	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.032	-0.020	18.458	0.007	0.007	0.000	0.000	0.000	0.000
64	A	72	ASP	-1	-0.793	-0.903	21.110	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.884	0.955	20.522	0.107	0.107	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.018	-0.009	18.168	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.854	0.916	17.536	0.083	0.083	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.011	0.011	19.383	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	77	MET	0	-0.014	0.015	14.170	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.035	0.012	14.664	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.003	-0.015	15.633	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.012	0.005	18.267	0.003	0.003	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.856	-0.922	13.111	-0.325	-0.325	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.018	-0.015	12.480	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.794	-0.857	15.097	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.758	0.860	16.088	0.294	0.294	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.009	-0.005	10.655	0.002	0.002	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.855	0.898	14.190	0.140	0.140	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.978	0.991	16.897	0.158	0.158	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.034	-0.007	12.357	0.008	0.008	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.025	-0.016	14.005	0.026	0.026	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.940	-0.966	16.325	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.059	-0.024	19.193	0.009	0.009	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.079	-0.030	15.266	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:9:TYR)