FMO DATABASE

FMODB ID: YYG12

Calculation Name: 4EXW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EXW

Chain ID: B

ChEMBL ID:

UniProt ID: Q1J1N6

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:

Apendix: None

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-940044.092524
FMO2-HF: Nuclear repulsion	893811.321663
FMO2-HF: Total energy	-46232.770861
FMO2-MP2: Total energy	-46370.739105

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(B:-2:PRO)

Summations of interaction energy for fragment #1(B:-2:PRO)

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.
-0.01	2.193	-0.023	-1.23	-0.949	0.002

Interaction energy analysis for fragmet #1(B:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.016

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	B	0	THR	0	-0.019	-0.007	3.872	-1.280	0.923	-0.023	-1.230	-0.949	0.002
4	B	1	MET	0	0.004	0.023	7.042	0.187	0.187	0.000	0.000	0.000	0.000
5	B	2	LEU	0	-0.018	-0.010	9.076	-0.157	-0.157	0.000	0.000	0.000	0.000
6	B	3	HIS	1	0.806	0.873	9.694	-0.735	-0.735	0.000	0.000	0.000	0.000
7	B	4	ILE	0	-0.009	0.010	14.681	-0.059	-0.059	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.819	-0.886	18.528	0.200	0.200	0.000	0.000	0.000	0.000
9	B	6	PHE	0	0.009	0.006	21.007	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	7	ILE	0	0.013	0.016	24.145	0.002	0.002	0.000	0.000	0.000	0.000
11	B	8	THR	0	0.019	-0.005	26.045	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	9	ASP	-1	-0.836	-0.923	28.471	0.133	0.133	0.000	0.000	0.000	0.000
13	B	10	LEU	0	-0.031	-0.013	30.366	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	11	GLY	0	-0.026	-0.008	31.396	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	12	ALA	0	-0.002	0.010	27.015	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	13	LYS	1	0.847	0.902	23.929	-0.153	-0.153	0.000	0.000	0.000	0.000
17	B	14	VAL	0	0.000	-0.004	21.220	0.008	0.008	0.000	0.000	0.000	0.000
18	B	15	THR	0	-0.014	-0.008	16.290	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	16	VAL	0	-0.031	-0.008	17.283	0.015	0.015	0.000	0.000	0.000	0.000
20	B	17	ASP	-1	-0.793	-0.884	11.042	0.889	0.889	0.000	0.000	0.000	0.000
21	B	18	VAL	0	-0.055	-0.038	13.057	-0.062	-0.062	0.000	0.000	0.000	0.000
22	B	19	GLU	-1	-0.898	-0.938	8.254	1.497	1.497	0.000	0.000	0.000	0.000
23	B	20	SER	0	0.034	-0.023	10.742	0.034	0.034	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.020	-0.001	13.282	-0.017	-0.017	0.000	0.000	0.000	0.000
25	B	22	ASP	-1	-0.865	-0.904	16.082	0.225	0.225	0.000	0.000	0.000	0.000
26	B	23	LYS	1	0.828	0.913	15.402	-0.254	-0.254	0.000	0.000	0.000	0.000
27	B	24	LEU	0	0.011	0.013	17.909	0.006	0.006	0.000	0.000	0.000	0.000
28	B	25	LEU	0	0.026	-0.002	19.464	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	26	ASP	-1	-0.854	-0.921	20.828	0.195	0.195	0.000	0.000	0.000	0.000
30	B	27	VAL	0	0.011	-0.001	17.881	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	28	GLN	0	0.010	-0.005	21.353	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	29	ARG	1	0.837	0.906	24.177	-0.136	-0.136	0.000	0.000	0.000	0.000
33	B	30	GLN	0	-0.028	0.006	23.041	-0.030	-0.030	0.000	0.000	0.000	0.000
34	B	31	TYR	0	0.049	0.016	20.714	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	32	GLY	0	0.049	0.039	25.875	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	33	ARG	1	0.894	0.918	27.028	-0.173	-0.173	0.000	0.000	0.000	0.000
37	B	34	LEU	0	-0.034	-0.002	26.901	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	35	GLY	0	-0.041	-0.008	30.676	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	36	TRP	0	-0.051	-0.026	23.008	0.000	0.000	0.000	0.000	0.000	0.000
40	B	37	THR	0	0.002	-0.007	28.493	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	38	SER	0	-0.038	-0.029	23.336	0.007	0.007	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.010	0.012	25.983	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	40	GLU	-1	-0.897	-0.948	27.470	0.102	0.102	0.000	0.000	0.000	0.000
44	B	41	VAL	0	-0.046	-0.022	31.301	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	42	PRO	0	-0.002	0.013	33.327	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	43	VAL	0	0.064	0.016	35.414	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	44	GLY	0	0.018	0.015	38.960	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	45	GLY	0	-0.035	0.001	38.286	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	46	TYR	0	0.029	-0.009	31.635	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	47	GLN	0	-0.065	-0.028	35.761	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	48	PHE	0	0.015	0.015	32.789	0.003	0.003	0.000	0.000	0.000	0.000
52	B	49	PRO	0	0.035	0.012	35.981	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	50	LEU	0	0.015	0.015	39.123	0.003	0.003	0.000	0.000	0.000	0.000
54	B	51	GLU	-1	-0.757	-0.872	41.024	0.041	0.041	0.000	0.000	0.000	0.000
55	B	52	ASN	0	0.000	-0.013	35.372	0.000	0.000	0.000	0.000	0.000	0.000
56	B	53	GLU	-1	-0.767	-0.831	38.750	0.054	0.054	0.000	0.000	0.000	0.000
57	B	54	PRO	0	-0.016	-0.007	40.997	0.002	0.002	0.000	0.000	0.000	0.000
58	B	55	ASP	-1	-0.791	-0.864	37.857	0.061	0.061	0.000	0.000	0.000	0.000
59	B	56	PHE	0	0.020	0.015	33.261	0.005	0.005	0.000	0.000	0.000	0.000
60	B	57	ASP	-1	-0.773	-0.853	31.105	0.115	0.115	0.000	0.000	0.000	0.000
61	B	58	TRP	0	-0.001	-0.025	32.700	0.006	0.006	0.000	0.000	0.000	0.000
62	B	59	SER	0	-0.036	-0.028	30.312	0.006	0.006	0.000	0.000	0.000	0.000
63	B	60	LEU	0	-0.012	-0.006	27.540	0.010	0.010	0.000	0.000	0.000	0.000
64	B	61	ILE	0	-0.037	-0.014	28.854	0.003	0.003	0.000	0.000	0.000	0.000
65	B	62	GLY	0	0.071	0.035	30.467	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	63	ALA	0	-0.094	-0.021	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	64	ARG	1	0.833	0.895	32.979	-0.106	-0.106	0.000	0.000	0.000	0.000
68	B	65	LYS	1	0.986	0.989	37.413	-0.064	-0.064	0.000	0.000	0.000	0.000
69	B	66	TRP	0	0.029	0.009	40.842	0.001	0.001	0.000	0.000	0.000	0.000
70	B	67	THR	0	-0.005	0.013	43.725	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	75	ILE	0	-0.061	-0.028	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	76	LEU	0	0.011	0.006	39.801	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	HIS	0	0.021	-0.014	33.516	0.003	0.003	0.000	0.000	0.000	0.000
74	B	78	ARG	1	0.927	0.961	31.317	-0.123	-0.123	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.074	0.056	36.624	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	80	HIS	0	-0.050	-0.021	40.054	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.047	0.029	41.289	0.003	0.003	0.000	0.000	0.000	0.000
78	B	82	TYR	0	-0.004	-0.003	39.982	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	83	ARG	1	0.926	0.959	44.191	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	84	ARG	1	0.758	0.840	45.652	-0.045	-0.045	0.000	0.000	0.000	0.000
81	B	85	ARG	1	0.849	0.912	46.994	-0.046	-0.046	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.779	-0.872	48.179	0.039	0.039	0.000	0.000	0.000	0.000
83	B	87	LEU	0	-0.080	-0.047	49.588	0.000	0.000	0.000	0.000	0.000	0.000
84	B	88	GLU	-1	-0.871	-0.919	51.213	0.026	0.026	0.000	0.000	0.000	0.000
85	B	100	ALA	0	0.026	0.023	46.048	0.000	0.000	0.000	0.000	0.000	0.000
86	B	101	VAL	0	-0.062	-0.030	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	102	LYS	1	0.930	0.965	44.289	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	103	TYR	0	0.009	-0.022	41.770	0.000	0.000	0.000	0.000	0.000	0.000
89	B	104	SER	0	0.007	-0.004	43.023	0.002	0.002	0.000	0.000	0.000	0.000
90	B	105	ARG	1	0.869	0.958	43.697	-0.056	-0.056	0.000	0.000	0.000	0.000
91	B	106	GLY	0	0.066	0.027	47.072	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	107	ALA	0	0.027	0.007	47.523	0.003	0.003	0.000	0.000	0.000	0.000
93	B	108	LYS	1	0.833	0.906	41.780	-0.062	-0.062	0.000	0.000	0.000	0.000
94	B	109	ASN	0	0.013	0.010	47.966	0.000	0.000	0.000	0.000	0.000	0.000
95	B	110	THR	0	-0.015	-0.023	43.342	0.000	0.000	0.000	0.000	0.000	0.000
96	B	111	ASP	-1	-0.833	-0.890	42.022	0.063	0.063	0.000	0.000	0.000	0.000
97	B	112	PRO	0	-0.027	-0.007	40.661	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	125	TYR	0	-0.004	0.001	47.239	0.000	0.000	0.000	0.000	0.000	0.000
99	B	126	VAL	0	0.004	0.000	42.155	0.000	0.000	0.000	0.000	0.000	0.000
100	B	127	THR	0	-0.066	-0.066	42.240	0.000	0.000	0.000	0.000	0.000	0.000
101	B	128	LEU	0	0.002	0.024	36.326	0.001	0.001	0.000	0.000	0.000	0.000
102	B	129	ALA	0	0.005	-0.007	37.842	0.003	0.003	0.000	0.000	0.000	0.000
103	B	130	ILE	0	-0.036	-0.023	39.507	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	131	PHE	0	0.020	0.033	37.935	0.000	0.000	0.000	0.000	0.000	0.000
105	B	132	ARG	1	0.905	0.931	39.892	-0.051	-0.051	0.000	0.000	0.000	0.000
106	B	133	GLY	0	0.060	0.038	41.507	0.001	0.001	0.000	0.000	0.000	0.000
107	B	134	GLY	0	0.019	0.008	39.402	0.002	0.002	0.000	0.000	0.000	0.000
108	B	135	LYS	1	0.923	0.946	38.165	-0.038	-0.038	0.000	0.000	0.000	0.000
109	B	136	ARG	1	0.724	0.805	36.878	-0.052	-0.052	0.000	0.000	0.000	0.000
110	B	137	GLN	0	-0.005	0.006	32.052	0.001	0.001	0.000	0.000	0.000	0.000
111	B	138	GLU	-1	-0.783	-0.883	28.501	0.077	0.077	0.000	0.000	0.000	0.000
112	B	139	ARG	1	0.835	0.897	26.857	-0.074	-0.074	0.000	0.000	0.000	0.000
113	B	140	TYR	0	-0.018	-0.019	29.266	0.008	0.008	0.000	0.000	0.000	0.000
114	B	141	ALA	0	0.043	0.046	32.126	0.000	0.000	0.000	0.000	0.000	0.000
115	B	142	VAL	0	0.007	0.003	32.145	0.009	0.009	0.000	0.000	0.000	0.000
116	B	143	PRO	0	-0.034	-0.006	29.356	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	144	GLY	0	-0.022	-0.006	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:-2:PRO)