FMO DATABASE

FMODB ID: 53V5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-933950.986845
FMO2-HF: Nuclear repulsion	887718.470186
FMO2-HF: Total energy	-46232.516659
FMO2-MP2: Total energy	-46370.407194

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.
-0.845	1.897	-0.038	-1.528	-1.177	0.003

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 : -0.040 / q_NPA : -0.018

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	-0.014	0.003	3.817	-2.485	0.257	-0.038	-1.528	-1.177	0.003
4	B	1	MET	0	0.002	0.015	7.165	0.317	0.317	0.000	0.000	0.000	0.000
5	B	2	LEU	0	-0.028	-0.009	9.486	-0.152	-0.152	0.000	0.000	0.000	0.000
6	B	3	HIS	1	0.829	0.889	10.073	-0.580	-0.580	0.000	0.000	0.000	0.000
7	B	4	ILE	0	-0.001	0.016	15.034	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.875	-0.929	18.780	0.176	0.176	0.000	0.000	0.000	0.000
9	B	6	PHE	0	-0.008	-0.008	21.001	-0.021	-0.021	0.000	0.000	0.000	0.000
10	B	7	ILE	0	-0.009	-0.002	24.239	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	8	THR	0	-0.008	-0.010	25.992	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	9	ASP	-1	-0.845	-0.933	28.596	0.126	0.126	0.000	0.000	0.000	0.000
13	B	10	LEU	0	-0.035	-0.018	30.648	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	11	GLY	0	-0.035	-0.011	31.357	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	12	ALA	0	-0.018	0.005	26.840	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	13	LYS	1	0.935	0.948	24.306	-0.127	-0.127	0.000	0.000	0.000	0.000
17	B	14	VAL	0	0.005	0.012	20.926	0.008	0.008	0.000	0.000	0.000	0.000
18	B	15	THR	0	0.008	0.000	16.634	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	16	VAL	0	-0.029	-0.013	17.078	0.021	0.021	0.000	0.000	0.000	0.000
20	B	17	ASP	-1	-0.809	-0.893	10.905	0.763	0.763	0.000	0.000	0.000	0.000
21	B	18	VAL	0	-0.056	-0.038	13.084	-0.041	-0.041	0.000	0.000	0.000	0.000
22	B	19	GLU	-1	-0.900	-0.943	8.653	1.637	1.637	0.000	0.000	0.000	0.000
23	B	20	SER	0	0.026	-0.021	10.685	0.063	0.063	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.019	-0.007	13.136	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	22	ASP	-1	-0.875	-0.908	15.780	0.270	0.270	0.000	0.000	0.000	0.000
26	B	23	LYS	1	0.837	0.910	15.479	-0.291	-0.291	0.000	0.000	0.000	0.000
27	B	24	LEU	0	0.024	0.021	18.029	0.006	0.006	0.000	0.000	0.000	0.000
28	B	25	LEU	0	0.018	-0.007	19.474	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	26	ASP	-1	-0.847	-0.917	20.878	0.214	0.214	0.000	0.000	0.000	0.000
30	B	27	VAL	0	0.009	0.004	17.924	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	28	GLN	0	-0.001	-0.011	21.381	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	29	ARG	1	0.844	0.905	24.115	-0.146	-0.146	0.000	0.000	0.000	0.000
33	B	30	GLN	0	-0.028	0.005	23.355	-0.031	-0.031	0.000	0.000	0.000	0.000
34	B	31	TYR	0	0.046	0.013	20.707	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	32	GLY	0	0.071	0.056	25.849	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	33	ARG	1	0.886	0.918	27.221	-0.176	-0.176	0.000	0.000	0.000	0.000
37	B	34	LEU	0	-0.027	-0.006	26.800	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	35	GLY	0	-0.052	-0.015	30.547	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	36	TRP	0	-0.042	-0.018	22.894	0.000	0.000	0.000	0.000	0.000	0.000
40	B	37	THR	0	-0.014	-0.010	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	38	SER	0	-0.034	-0.038	23.791	0.008	0.008	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.009	0.017	26.350	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	40	GLU	-1	-0.920	-0.960	27.797	0.088	0.088	0.000	0.000	0.000	0.000
44	B	41	VAL	0	-0.065	-0.031	31.533	0.000	0.000	0.000	0.000	0.000	0.000
45	B	42	PRO	0	0.006	0.015	33.107	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	43	VAL	0	0.082	0.031	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	44	GLY	0	-0.016	-0.001	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	45	GLY	0	-0.033	-0.020	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	46	TYR	0	0.032	0.003	31.446	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	47	GLN	0	-0.066	-0.038	35.839	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	48	PHE	0	0.002	0.006	33.039	0.003	0.003	0.000	0.000	0.000	0.000
52	B	49	PRO	0	0.048	0.020	36.013	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	50	LEU	0	-0.007	-0.008	39.218	0.003	0.003	0.000	0.000	0.000	0.000
54	B	51	GLU	-1	-0.744	-0.874	40.904	0.044	0.044	0.000	0.000	0.000	0.000
55	B	52	ASN	0	0.003	-0.006	35.572	0.000	0.000	0.000	0.000	0.000	0.000
56	B	53	GLU	-1	-0.758	-0.829	38.944	0.055	0.055	0.000	0.000	0.000	0.000
57	B	54	PRO	0	-0.012	-0.003	41.416	0.002	0.002	0.000	0.000	0.000	0.000
58	B	55	ASP	-1	-0.802	-0.862	38.333	0.065	0.065	0.000	0.000	0.000	0.000
59	B	56	PHE	0	0.038	0.023	33.483	0.004	0.004	0.000	0.000	0.000	0.000
60	B	57	ASP	-1	-0.776	-0.856	31.206	0.119	0.119	0.000	0.000	0.000	0.000
61	B	58	TRP	0	0.013	-0.017	33.056	0.004	0.004	0.000	0.000	0.000	0.000
62	B	59	SER	0	-0.048	-0.036	30.607	0.004	0.004	0.000	0.000	0.000	0.000
63	B	60	LEU	0	-0.005	-0.001	27.849	0.010	0.010	0.000	0.000	0.000	0.000
64	B	61	ILE	0	-0.026	-0.010	28.811	0.003	0.003	0.000	0.000	0.000	0.000
65	B	62	GLY	0	0.046	0.030	30.730	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	63	ALA	0	-0.096	-0.031	31.638	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	64	ARG	1	0.843	0.905	32.722	-0.105	-0.105	0.000	0.000	0.000	0.000
68	B	65	LYS	1	0.976	0.984	37.579	-0.067	-0.067	0.000	0.000	0.000	0.000
69	B	66	TRP	0	0.020	0.001	41.028	0.001	0.001	0.000	0.000	0.000	0.000
70	B	67	THR	0	0.012	0.025	43.919	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	75	ILE	0	-0.052	-0.022	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	76	LEU	0	0.009	0.000	39.646	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	HIS	0	0.026	-0.004	33.402	0.002	0.002	0.000	0.000	0.000	0.000
74	B	78	ARG	1	0.976	0.993	31.460	-0.110	-0.110	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.055	0.044	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	80	HIS	0	-0.032	-0.003	40.281	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.039	0.015	41.639	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	TYR	0	-0.011	0.001	40.373	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	83	ARG	1	0.964	0.990	44.548	-0.045	-0.045	0.000	0.000	0.000	0.000
80	B	84	ARG	1	0.734	0.814	45.908	-0.046	-0.046	0.000	0.000	0.000	0.000
81	B	85	ARG	1	0.850	0.913	47.600	-0.044	-0.044	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.797	-0.882	48.555	0.040	0.040	0.000	0.000	0.000	0.000
83	B	87	LEU	0	-0.081	-0.043	49.718	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	GLU	-1	-0.877	-0.925	51.519	0.027	0.027	0.000	0.000	0.000	0.000
85	B	100	ALA	0	0.030	0.024	46.458	0.000	0.000	0.000	0.000	0.000	0.000
86	B	101	VAL	0	-0.075	-0.026	44.669	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	102	LYS	1	0.939	0.972	44.432	-0.034	-0.034	0.000	0.000	0.000	0.000
88	B	103	TYR	0	0.008	-0.018	42.167	0.000	0.000	0.000	0.000	0.000	0.000
89	B	104	SER	0	0.027	0.011	43.283	0.002	0.002	0.000	0.000	0.000	0.000
90	B	105	ARG	1	0.905	0.973	43.699	-0.054	-0.054	0.000	0.000	0.000	0.000
91	B	106	GLY	0	0.025	0.009	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	107	ALA	0	0.023	0.008	47.626	0.002	0.002	0.000	0.000	0.000	0.000
93	B	108	LYS	1	0.824	0.889	42.073	-0.056	-0.056	0.000	0.000	0.000	0.000
94	B	109	ASN	0	0.011	0.015	48.153	0.000	0.000	0.000	0.000	0.000	0.000
95	B	110	THR	0	-0.008	-0.020	43.382	0.000	0.000	0.000	0.000	0.000	0.000
96	B	111	ASP	-1	-0.837	-0.906	42.302	0.057	0.057	0.000	0.000	0.000	0.000
97	B	112	PRO	0	-0.012	0.015	41.111	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	125	TYR	0	0.009	0.007	47.455	0.000	0.000	0.000	0.000	0.000	0.000
99	B	126	VAL	0	0.013	0.008	42.160	0.000	0.000	0.000	0.000	0.000	0.000
100	B	127	THR	0	-0.075	-0.068	42.389	0.001	0.001	0.000	0.000	0.000	0.000
101	B	128	LEU	0	-0.015	0.005	36.874	0.001	0.001	0.000	0.000	0.000	0.000
102	B	129	ALA	0	0.013	0.006	38.051	0.002	0.002	0.000	0.000	0.000	0.000
103	B	130	ILE	0	-0.046	-0.030	39.640	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	131	PHE	0	0.001	0.010	38.398	0.001	0.001	0.000	0.000	0.000	0.000
105	B	132	ARG	1	0.981	0.969	40.751	-0.047	-0.047	0.000	0.000	0.000	0.000
106	B	133	GLY	0	0.052	0.035	41.898	0.001	0.001	0.000	0.000	0.000	0.000
107	B	134	GLY	0	0.033	0.021	39.719	0.003	0.003	0.000	0.000	0.000	0.000
108	B	135	LYS	1	0.910	0.955	37.741	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	136	ARG	1	0.753	0.815	37.043	-0.057	-0.057	0.000	0.000	0.000	0.000
110	B	137	GLN	0	-0.044	-0.026	32.145	0.003	0.003	0.000	0.000	0.000	0.000
111	B	138	GLU	-1	-0.819	-0.901	28.409	0.087	0.087	0.000	0.000	0.000	0.000
112	B	139	ARG	1	0.864	0.916	26.720	-0.084	-0.084	0.000	0.000	0.000	0.000
113	B	140	TYR	0	-0.033	-0.018	29.446	0.008	0.008	0.000	0.000	0.000	0.000
114	B	141	ALA	0	0.043	0.040	32.357	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	142	VAL	0	-0.014	-0.009	32.347	0.008	0.008	0.000	0.000	0.000	0.000
116	B	143	PRO	0	-0.001	0.012	29.562	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	144	GLY	0	-0.022	-0.007	32.003	-0.006	-0.006	0.000	0.000	0.000	0.000

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