FMO DATABASE

FMODB ID: G6141

Calculation Name: 5CVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q86993

Base Structure: X-ray

Registration Date: 2023-09-20

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1168596.785697
FMO2-HF: Nuclear repulsion	1115262.051894
FMO2-HF: Total energy	-53334.733803
FMO2-MP2: Total energy	-53489.159979

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:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

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.
0.876	2.143	-0.016	-0.569	-0.682	0.001

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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	19	ALA	0	-0.003	-0.004	3.865	-0.016	1.251	-0.016	-0.569	-0.682	0.001
4	A	20	THR	0	-0.003	0.007	6.058	0.216	0.216	0.000	0.000	0.000	0.000
5	A	21	SER	0	-0.012	0.000	9.249	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.023	-0.023	12.450	0.044	0.044	0.000	0.000	0.000	0.000
7	A	23	VAL	0	0.011	0.002	15.701	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	24	TYR	0	0.008	0.003	19.094	0.007	0.007	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.752	-0.866	22.742	0.017	0.017	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.030	-0.032	25.068	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	27	CYS	0	-0.001	0.034	28.757	0.000	0.000	0.000	0.000	0.000	0.000
12	A	28	TYR	0	-0.040	-0.033	31.775	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.001	0.008	35.216	0.003	0.003	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.004	-0.002	38.379	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	31	LEU	0	-0.016	-0.014	38.747	0.002	0.002	0.000	0.000	0.000	0.000
16	A	32	THR	0	0.016	-0.006	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.886	-0.937	44.941	0.015	0.015	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.816	0.899	46.657	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.009	0.010	43.316	0.002	0.002	0.000	0.000	0.000	0.000
20	A	36	THR	0	-0.008	-0.021	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	37	THR	0	-0.024	-0.003	36.288	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	SER	0	0.027	0.001	33.379	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	39	PHE	0	-0.045	-0.016	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.002	-0.018	28.777	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	41	ARG	1	0.812	0.905	19.966	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	42	GLN	0	0.013	-0.010	25.869	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.027	-0.013	28.188	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	44	PHE	0	-0.045	-0.018	24.880	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	45	PRO	0	0.034	0.011	25.258	0.008	0.008	0.000	0.000	0.000	0.000
30	A	46	THR	0	-0.004	-0.011	20.043	0.003	0.003	0.000	0.000	0.000	0.000
31	A	47	LEU	0	-0.008	-0.019	19.767	0.013	0.013	0.000	0.000	0.000	0.000
32	A	48	LYS	1	0.875	0.967	21.856	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	49	GLY	0	-0.013	-0.002	23.511	0.009	0.009	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.090	-0.016	17.844	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.021	-0.004	18.071	0.018	0.018	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.809	-0.888	17.142	0.287	0.287	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.900	0.938	11.252	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.018	0.019	13.471	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.027	-0.005	14.386	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	56	GLN	0	-0.004	0.001	16.297	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.031	0.023	17.988	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	58	VAL	0	-0.052	-0.024	17.787	0.000	0.000	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.027	-0.035	20.634	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.066	0.037	24.168	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.073	-0.035	27.219	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	62	ILE	0	0.027	0.013	29.886	0.002	0.002	0.000	0.000	0.000	0.000
47	A	63	GLN	0	0.001	0.006	33.083	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.013	-0.003	36.183	0.003	0.003	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.011	0.010	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	66	SER	0	0.002	-0.036	43.207	0.002	0.002	0.000	0.000	0.000	0.000
51	A	67	ALA	0	-0.003	-0.009	46.315	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.009	-0.009	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	PRO	0	0.008	0.015	49.278	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.013	0.007	45.298	0.001	0.001	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.044	-0.026	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	72	TYR	0	0.051	0.019	36.559	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.018	-0.021	38.164	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.020	0.024	33.272	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	ARG	1	0.831	0.872	33.112	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	76	LEU	0	-0.038	-0.012	25.487	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	TYR	0	0.016	0.007	28.415	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	78	ASN	0	0.004	0.000	24.337	0.004	0.004	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.042	-0.030	21.649	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.023	0.010	24.779	0.003	0.003	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.935	-0.949	27.763	0.069	0.069	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.013	-0.019	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.921	-0.976	33.039	0.034	0.034	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.041	0.006	31.526	0.003	0.003	0.000	0.000	0.000	0.000
69	A	85	VAL	0	0.016	0.015	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	HIS	0	-0.037	-0.027	28.241	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.036	0.011	31.387	0.002	0.002	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.050	-0.015	33.380	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.006	0.024	35.143	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.005	-0.020	38.702	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	GLN	0	-0.005	0.025	38.058	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	92	LEU	0	0.024	0.004	41.477	0.001	0.001	0.000	0.000	0.000	0.000
77	A	93	MET	0	-0.027	0.006	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	GLY	0	0.054	0.031	44.704	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	THR	0	0.010	0.009	45.854	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.027	-0.023	43.591	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	97	PRO	0	-0.010	0.008	39.615	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.860	0.922	39.656	0.003	0.003	0.000	0.000	0.000	0.000
83	A	99	THR	0	-0.011	-0.021	33.164	0.002	0.002	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.012	0.013	33.979	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.921	0.962	26.871	0.030	0.030	0.000	0.000	0.000	0.000
86	A	102	LEU	0	0.004	0.016	29.049	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.003	-0.021	24.180	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	PRO	0	-0.007	0.019	22.897	0.000	0.000	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.972	0.989	23.901	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.018	-0.015	21.212	0.006	0.006	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.022	0.018	22.939	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.035	-0.020	24.604	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	109	ASN	0	-0.012	-0.012	20.689	0.005	0.005	0.000	0.000	0.000	0.000
94	A	110	ASN	0	0.024	0.030	19.843	0.005	0.005	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.044	-0.027	12.241	0.003	0.003	0.000	0.000	0.000	0.000
96	A	112	PHE	0	0.030	0.030	17.994	0.006	0.006	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.039	0.007	16.852	0.020	0.020	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.061	0.027	16.343	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	115	ASN	0	-0.014	-0.014	17.251	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.075	-0.033	20.531	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.880	-0.947	22.636	0.100	0.100	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.823	-0.946	26.061	0.075	0.075	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.001	-0.003	27.345	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.820	-0.897	25.243	0.086	0.086	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.032	-0.023	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.046	-0.007	24.068	0.003	0.003	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.021	-0.019	27.462	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.046	0.030	30.197	0.000	0.000	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.031	-0.021	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.746	-0.828	36.663	0.025	0.025	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.036	0.023	40.142	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.025	-0.016	42.444	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	VAL	0	-0.001	-0.007	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.013	0.001	49.722	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	THR	0	-0.005	0.012	51.944	0.000	0.000	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.990	0.970	54.444	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	133	GLY	0	-0.004	-0.007	54.247	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.009	0.025	53.643	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.043	0.011	51.738	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.016	0.006	47.428	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	137	PRO	0	-0.026	0.017	48.970	0.000	0.000	0.000	0.000	0.000	0.000
122	A	138	SER	0	0.037	0.013	48.174	0.001	0.001	0.000	0.000	0.000	0.000
123	A	139	ASN	0	-0.009	-0.006	43.381	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	THR	0	0.006	0.015	39.458	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.018	0.005	35.952	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	142	ILE	0	-0.014	-0.007	32.786	0.002	0.002	0.000	0.000	0.000	0.000
127	A	143	VAL	0	-0.011	0.000	29.767	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.007	-0.018	26.312	0.000	0.000	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.021	0.015	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	146	CYS	0	-0.058	-0.014	20.505	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.051	0.013	18.873	0.009	0.009	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.925	0.967	13.065	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.013	0.001	13.228	0.026	0.026	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.000	0.010	9.644	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	151	PRO	0	0.009	-0.009	5.928	-0.102	-0.102	0.000	0.000	0.000	0.000
136	A	152	SER	0	0.002	-0.011	8.965	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.953	-0.954	11.063	0.628	0.628	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.059	-0.040	12.597	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	155	GLN	0	0.034	0.022	14.935	0.022	0.022	0.000	0.000	0.000	0.000
140	A	156	SER	0	0.003	0.009	17.494	0.017	0.017	0.000	0.000	0.000	0.000
141	A	157	SER	0	-0.022	-0.011	18.510	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)