FMO DATABASE

FMODB ID: 1N89Z

Calculation Name: 3ESI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ESI

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CYK7

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	OptAll
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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1056744.541666
FMO2-HF: Nuclear repulsion	1007695.076705
FMO2-HF: Total energy	-49049.464961
FMO2-MP2: Total energy	-49193.359958

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.
-7.508	-4.595	12.736	-4.392	-11.261	-0.013

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 : 0.019 / q_NPA : -0.005

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	3	PRO	0	-0.004	0.007	3.554	-1.761	-0.304	-0.004	-0.760	-0.694	0.000
4	A	4	VAL	0	0.034	0.019	6.277	0.459	0.459	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.795	-0.854	8.318	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.045	-0.020	11.324	0.065	0.065	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.003	-0.011	14.641	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.839	0.894	13.618	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.023	-0.008	18.136	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.879	-0.941	21.535	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.051	-0.026	21.385	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.943	0.961	23.981	0.124	0.124	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.900	0.963	26.017	0.069	0.069	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.040	-0.026	28.501	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.881	-0.939	31.469	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.805	-0.918	30.826	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.068	-0.010	26.761	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.001	0.002	24.432	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	-0.021	23.062	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.014	0.004	18.197	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.844	-0.904	19.390	-0.184	-0.184	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.007	0.010	13.703	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.007	0.002	16.055	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.005	-0.002	10.665	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.049	0.022	10.564	0.033	0.033	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.031	-0.018	8.445	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.871	-0.939	5.919	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.011	-0.036	7.192	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.878	-0.923	7.861	0.354	0.354	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.093	-0.021	2.001	0.147	-1.233	4.148	-0.805	-1.963	-0.001
31	A	31	PHE	0	0.019	-0.017	2.959	-1.780	-1.399	3.943	-1.111	-3.214	0.002
32	A	32	TRP	0	-0.032	-0.032	2.641	-3.562	-1.583	4.652	-1.547	-5.084	-0.014
33	A	33	PHE	0	-0.033	-0.028	5.363	-0.368	-0.340	-0.001	-0.005	-0.022	0.000
34	A	34	ASN	0	0.029	0.031	7.942	-0.292	-0.292	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.074	0.032	9.760	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.055	-0.027	11.508	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.070	-0.033	6.627	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.010	-0.005	9.907	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.041	0.030	12.160	0.045	0.045	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.073	-0.044	14.140	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.007	0.021	11.368	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.002	-0.015	11.039	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.029	0.028	6.461	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.010	0.024	6.390	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.037	-0.003	9.025	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.006	-0.009	6.305	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.049	0.038	5.346	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.002	0.007	6.404	0.107	0.107	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.019	0.011	10.011	0.108	0.108	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.895	-0.951	4.513	-2.271	-2.213	-0.001	-0.012	-0.046	0.000
51	A	51	TRP	0	0.013	-0.009	4.120	0.816	1.206	-0.001	-0.152	-0.238	0.000
52	A	52	VAL	0	-0.021	-0.001	8.268	0.235	0.235	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.001	-0.003	10.825	0.154	0.154	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.035	0.038	8.343	0.239	0.239	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.024	-0.025	10.165	0.078	0.078	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	-0.009	13.119	0.065	0.065	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.018	-0.019	13.394	0.060	0.060	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.022	-0.038	12.130	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.044	-0.014	15.165	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.078	-0.043	17.732	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.013	0.001	18.902	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.009	-0.012	18.413	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.016	0.004	19.507	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.043	-0.022	19.893	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.050	0.019	16.289	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.008	-0.020	15.287	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.034	0.013	17.392	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.020	-0.015	19.058	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.011	0.004	15.964	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.811	-0.879	19.015	-0.168	-0.168	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.057	-0.054	21.313	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.007	0.008	15.252	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.885	0.954	19.347	0.218	0.218	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.022	0.003	13.747	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.053	-0.020	18.581	0.045	0.045	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.006	-0.007	19.088	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.008	0.006	16.120	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.046	0.036	11.318	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.019	-0.003	12.148	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.046	0.011	10.799	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.002	0.009	11.326	0.044	0.044	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.822	0.916	13.158	0.200	0.200	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.039	0.017	12.993	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.051	-0.035	11.457	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.814	0.868	15.407	0.188	0.188	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.027	-0.022	12.556	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.015	0.013	16.374	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.003	-0.007	14.973	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.000	-0.012	19.110	0.031	0.031	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.024	0.016	21.024	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.036	-0.024	22.758	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.068	0.038	25.974	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.014	0.004	26.892	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.855	0.930	28.342	0.120	0.120	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.026	-0.016	25.234	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.016	0.012	23.164	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.019	0.014	16.703	0.016	0.016	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	-0.011	20.299	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.005	-0.005	15.692	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.025	-0.009	18.436	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.030	-0.003	10.849	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.035	-0.061	16.882	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.010	0.011	16.101	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.007	0.015	18.013	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.799	-0.881	19.701	-0.169	-0.169	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.018	0.028	22.310	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.924	-0.960	25.036	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.106	-0.059	25.115	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.717	-0.807	21.827	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.801	0.883	21.109	0.179	0.179	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.024	0.000	20.426	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.010	0.015	16.722	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.008	-0.034	14.935	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.003	0.020	18.187	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.042	0.010	19.198	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.801	0.898	20.116	0.196	0.196	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.006	0.004	15.585	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.854	0.933	19.895	0.200	0.200	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.009	-0.003	17.686	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.043	0.014	21.273	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.008	0.006	21.917	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.017	0.007	18.461	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.068	-0.029	22.405	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.929	-0.956	25.021	-0.122	-0.122	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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