FMO DATABASE

FMODB ID: 3Q8VL

Calculation Name: 2ES9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ES9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRJ2

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-733962.2417
FMO2-HF: Nuclear repulsion	695207.011447
FMO2-HF: Total energy	-38755.230253
FMO2-MP2: Total energy	-38868.533632

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
-39.436	-39.93	29.651	-12.864	-16.294	-0.098

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.022

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	13	ILE	0	0.028	0.001	1.981	-4.346	-2.556	3.128	-1.744	-3.174	0.000
4	A	14	GLU	-1	-0.868	-0.928	1.915	-21.285	-21.860	13.436	-5.921	-6.941	-0.059
5	A	15	LYS	1	0.870	0.934	3.761	-0.592	-0.149	0.007	-0.119	-0.331	0.000
6	A	16	ALA	0	-0.005	-0.008	5.850	-0.158	-0.158	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.016	-0.022	6.111	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.783	-0.859	7.149	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	19	PHE	0	-0.063	-0.041	9.717	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	20	ILE	0	-0.030	-0.014	11.717	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.048	0.024	12.456	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.052	-0.006	14.104	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.102	-0.022	15.878	0.022	0.022	0.000	0.000	0.000	0.000
14	A	24	ASN	0	-0.010	-0.013	18.488	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	25	THR	0	0.025	0.002	16.759	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.035	0.015	19.914	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.035	0.000	23.367	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	28	SER	0	0.032	-0.001	23.787	0.003	0.003	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.034	-0.016	25.189	0.008	0.008	0.000	0.000	0.000	0.000
20	A	30	PRO	0	-0.008	0.003	21.381	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	31	HIS	0	0.035	0.036	23.465	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	32	SER	0	0.039	0.005	23.480	0.012	0.012	0.000	0.000	0.000	0.000
23	A	33	MET	0	0.003	0.015	22.976	0.016	0.016	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.754	-0.886	19.696	0.203	0.203	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.861	-0.925	18.857	0.229	0.229	0.000	0.000	0.000	0.000
26	A	36	SER	0	-0.064	-0.046	19.413	0.028	0.028	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.000	-0.014	15.898	0.037	0.037	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.019	0.008	14.879	0.063	0.063	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.772	0.869	14.644	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	40	GLY	0	-0.018	-0.002	16.037	0.038	0.038	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.006	0.005	10.131	0.063	0.063	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.006	-0.005	11.069	0.137	0.137	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.789	0.869	12.494	-0.434	-0.434	0.000	0.000	0.000	0.000
34	A	44	TYR	0	0.016	0.004	11.564	0.027	0.027	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.041	0.014	6.359	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.017	0.012	10.030	0.150	0.150	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.849	-0.906	12.233	0.528	0.528	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.072	-0.033	10.175	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	49	GLY	0	-0.012	0.010	10.843	0.040	0.040	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.054	-0.027	4.969	0.189	0.189	0.000	0.000	0.000	0.000
41	A	51	PRO	0	0.011	0.004	7.869	0.054	0.054	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.005	0.002	6.776	0.205	0.205	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.038	-0.038	8.930	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	54	PRO	0	0.052	0.006	11.529	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.813	-0.901	12.713	0.229	0.229	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.013	0.006	7.076	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.023	-0.010	10.533	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.020	-0.024	12.286	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.018	0.025	11.882	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.780	0.873	7.427	0.425	0.425	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.024	-0.006	12.242	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.980	-0.994	15.679	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.063	-0.024	11.371	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.853	-0.914	12.298	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.005	0.014	16.297	0.024	0.024	0.000	0.000	0.000	0.000
56	A	66	TRP	0	-0.062	-0.040	12.490	0.052	0.052	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.008	-0.006	19.449	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.040	0.009	21.345	0.016	0.016	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.830	-0.903	22.107	0.086	0.086	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.001	0.010	16.722	0.021	0.021	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.018	0.003	16.441	0.027	0.027	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.809	0.901	18.160	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.902	0.957	20.546	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.031	0.014	14.398	0.029	0.029	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.026	0.016	15.752	0.052	0.052	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.036	0.018	16.803	0.022	0.022	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.068	-0.054	17.328	0.004	0.004	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.036	0.021	13.468	0.024	0.024	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.924	-0.950	15.297	0.230	0.230	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.921	0.952	17.974	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.028	0.010	14.435	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	82	ALA	0	0.032	0.016	14.898	0.011	0.011	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.105	-0.051	16.507	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.026	0.022	19.339	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.087	-0.040	20.600	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.956	0.974	21.379	-0.218	-0.218	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.036	0.013	19.170	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.010	-0.002	22.616	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.021	0.001	20.044	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.880	0.938	23.361	-0.165	-0.165	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.012	-0.009	24.899	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.029	0.001	21.740	0.009	0.009	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.790	-0.889	21.042	0.253	0.253	0.000	0.000	0.000	0.000
84	A	94	TYR	0	-0.035	-0.026	21.390	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.014	0.021	13.110	0.008	0.008	0.000	0.000	0.000	0.000
86	A	96	SER	0	0.047	0.009	17.595	0.019	0.019	0.000	0.000	0.000	0.000
87	A	97	THR	0	0.071	0.020	16.729	0.040	0.040	0.000	0.000	0.000	0.000
88	A	98	TYR	0	-0.021	0.006	14.073	0.059	0.059	0.000	0.000	0.000	0.000
89	A	99	MET	0	0.007	0.005	12.806	0.061	0.061	0.000	0.000	0.000	0.000
90	A	100	GLN	0	-0.030	-0.003	11.727	0.111	0.111	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.830	-0.924	11.977	0.666	0.666	0.000	0.000	0.000	0.000
92	A	102	GLN	0	0.009	0.016	8.642	0.140	0.140	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.006	-0.005	7.047	0.189	0.189	0.000	0.000	0.000	0.000
94	A	104	LYS	1	0.842	0.904	7.544	-0.336	-0.336	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.980	-0.985	8.846	0.695	0.695	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.027	0.005	3.530	-0.576	-0.067	0.016	-0.113	-0.412	0.000
97	A	107	VAL	0	-0.036	-0.013	4.802	-0.498	-0.326	-0.001	-0.007	-0.164	0.000
98	A	108	LEU	0	-0.043	-0.034	6.207	-0.445	-0.445	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-1.003	-0.972	6.416	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	110	HIS	0	-0.069	-0.014	1.884	-13.951	-16.784	13.065	-4.960	-5.272	-0.039

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)