FMO DATABASE

FMODB ID: 85L6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1168685.527836
FMO2-HF: Nuclear repulsion	1115350.441212
FMO2-HF: Total energy	-53335.086625
FMO2-MP2: Total energy	-53489.469832

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.
0.726	1.971	-0.016	-0.557	-0.672	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 : -0.008 / 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	0.007	-0.001	3.871	-0.084	1.161	-0.016	-0.557	-0.672	0.001
4	A	20	THR	0	-0.017	-0.006	6.363	0.242	0.242	0.000	0.000	0.000	0.000
5	A	21	SER	0	0.006	0.015	9.308	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.018	-0.009	12.299	0.042	0.042	0.000	0.000	0.000	0.000
7	A	23	VAL	0	0.018	0.008	15.679	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	24	TYR	0	-0.011	-0.011	18.868	0.003	0.003	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.750	-0.858	22.576	0.050	0.050	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.073	-0.055	24.728	0.000	0.000	0.000	0.000	0.000	0.000
11	A	27	CYS	0	0.001	0.011	28.518	0.002	0.002	0.000	0.000	0.000	0.000
12	A	28	TYR	0	-0.021	-0.019	31.683	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	29	VAL	0	0.008	0.014	35.323	0.003	0.003	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.001	-0.005	38.427	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	31	LEU	0	-0.011	-0.009	38.719	0.002	0.002	0.000	0.000	0.000	0.000
16	A	32	THR	0	0.034	0.008	42.461	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.856	-0.933	44.752	0.022	0.022	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.783	0.877	46.541	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.016	0.021	42.941	0.001	0.001	0.000	0.000	0.000	0.000
20	A	36	THR	0	0.002	-0.022	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	37	THR	0	-0.012	-0.001	35.637	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	SER	0	0.019	0.002	33.018	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	39	PHE	0	-0.028	-0.019	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.036	0.009	28.996	0.001	0.001	0.000	0.000	0.000	0.000
25	A	41	ARG	1	0.808	0.889	19.897	-0.180	-0.180	0.000	0.000	0.000	0.000
26	A	42	GLN	0	-0.023	-0.024	25.907	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.041	-0.018	28.322	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	44	PHE	0	-0.029	-0.011	24.986	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	45	PRO	0	0.027	0.011	25.256	0.009	0.009	0.000	0.000	0.000	0.000
30	A	46	THR	0	-0.014	-0.022	19.959	0.004	0.004	0.000	0.000	0.000	0.000
31	A	47	LEU	0	-0.002	-0.023	19.733	0.016	0.016	0.000	0.000	0.000	0.000
32	A	48	LYS	1	0.841	0.959	21.737	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.000	0.005	23.329	0.010	0.010	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.110	-0.036	17.576	0.003	0.003	0.000	0.000	0.000	0.000
35	A	51	GLY	0	0.014	0.015	17.820	0.028	0.028	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.811	-0.893	17.218	0.340	0.340	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.876	0.909	11.250	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.036	0.031	13.054	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.027	-0.007	14.024	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	56	GLN	0	0.014	0.012	16.095	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.011	0.014	17.726	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	58	VAL	0	-0.050	-0.026	18.047	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	59	ALA	0	-0.032	-0.035	20.737	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.066	0.048	24.434	0.002	0.002	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.049	-0.022	27.340	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	62	ILE	0	0.008	0.009	30.078	0.002	0.002	0.000	0.000	0.000	0.000
47	A	63	GLN	0	0.004	0.000	33.360	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.016	0.011	36.486	0.003	0.003	0.000	0.000	0.000	0.000
49	A	65	VAL	0	0.014	0.009	39.959	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	66	SER	0	-0.013	-0.043	43.426	0.002	0.002	0.000	0.000	0.000	0.000
51	A	67	ALA	0	0.007	0.001	46.670	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.006	0.001	50.040	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.007	0.000	49.630	0.001	0.001	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.011	0.021	45.290	0.001	0.001	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.042	-0.028	44.372	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	72	TYR	0	0.056	0.020	36.454	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.021	-0.030	38.472	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.013	0.018	33.455	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	ARG	1	0.791	0.840	32.905	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	76	LEU	0	-0.028	-0.006	25.309	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	TYR	0	0.001	-0.010	28.074	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	78	ASN	0	-0.003	-0.007	24.214	0.007	0.007	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.037	-0.022	21.274	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.001	-0.004	24.426	0.003	0.003	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.914	-0.954	27.450	0.075	0.075	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.019	-0.014	29.708	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.862	-0.915	32.740	0.044	0.044	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.067	-0.008	31.298	0.003	0.003	0.000	0.000	0.000	0.000
69	A	85	VAL	0	0.019	0.019	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	HIS	0	-0.031	-0.023	28.178	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.041	0.015	31.229	0.002	0.002	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.056	-0.028	33.807	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	89	GLY	0	0.020	0.032	35.534	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.031	0.012	38.935	0.000	0.000	0.000	0.000	0.000	0.000
75	A	91	GLN	0	-0.007	0.008	38.071	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	92	LEU	0	0.019	0.008	41.562	0.001	0.001	0.000	0.000	0.000	0.000
77	A	93	MET	0	-0.040	0.003	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	GLY	0	0.044	0.014	44.834	0.000	0.000	0.000	0.000	0.000	0.000
79	A	95	THR	0	0.004	0.008	46.128	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.002	0.003	44.289	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	97	PRO	0	-0.012	0.000	40.082	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.836	0.915	40.029	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	99	THR	0	-0.009	-0.013	33.995	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.021	0.001	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.900	0.937	27.579	0.012	0.012	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.008	0.016	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	103	THR	0	0.024	0.000	24.523	0.001	0.001	0.000	0.000	0.000	0.000
88	A	104	PRO	0	-0.010	0.014	23.214	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.950	0.973	23.918	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.026	-0.008	21.215	0.006	0.006	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.022	0.022	22.723	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.034	-0.021	24.553	0.000	0.000	0.000	0.000	0.000	0.000
93	A	109	ASN	0	-0.001	-0.009	20.743	0.006	0.006	0.000	0.000	0.000	0.000
94	A	110	ASN	0	0.031	0.025	19.747	0.007	0.007	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.055	-0.027	12.104	0.008	0.008	0.000	0.000	0.000	0.000
96	A	112	PHE	0	0.044	0.034	17.721	0.005	0.005	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.051	0.023	16.701	0.031	0.031	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.042	0.031	16.396	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	115	ASN	0	-0.010	-0.017	17.218	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.068	-0.035	20.223	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.885	-0.945	22.381	0.119	0.119	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.814	-0.938	25.842	0.099	0.099	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.004	-0.008	27.422	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.801	-0.883	24.890	0.105	0.105	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.026	-0.020	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.033	0.001	23.639	0.002	0.002	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.042	-0.032	26.957	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.042	0.027	29.788	0.001	0.001	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.038	-0.024	33.553	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.725	-0.798	36.402	0.035	0.035	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.017	0.010	39.872	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.028	-0.013	42.249	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	VAL	0	0.013	-0.006	45.925	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.007	-0.004	49.503	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	THR	0	0.004	0.006	51.837	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.980	0.977	54.175	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	133	GLY	0	0.002	0.000	54.268	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.005	0.020	53.849	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.049	0.018	51.766	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.016	0.008	47.468	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	137	PRO	0	-0.017	0.011	49.141	0.000	0.000	0.000	0.000	0.000	0.000
122	A	138	SER	0	0.021	0.007	48.308	0.001	0.001	0.000	0.000	0.000	0.000
123	A	139	ASN	0	-0.013	-0.011	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.021	-0.005	39.534	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.009	0.003	36.026	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	142	ILE	0	0.006	0.008	33.081	0.002	0.002	0.000	0.000	0.000	0.000
127	A	143	VAL	0	-0.013	-0.007	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	144	THR	0	0.031	0.018	26.768	0.001	0.001	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.016	0.011	24.962	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	146	CYS	0	-0.062	-0.025	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.046	0.019	18.649	0.008	0.008	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.923	0.961	13.392	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.013	-0.003	13.350	0.025	0.025	0.000	0.000	0.000	0.000
134	A	150	ALA	0	0.005	0.007	9.572	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	151	PRO	0	0.001	-0.005	5.695	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	152	SER	0	0.007	-0.004	8.806	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.934	-0.948	11.374	0.693	0.693	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.071	-0.044	11.679	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	155	GLN	0	0.007	0.009	14.479	0.014	0.014	0.000	0.000	0.000	0.000
140	A	156	SER	0	-0.009	-0.009	17.188	0.006	0.006	0.000	0.000	0.000	0.000
141	A	157	SER	0	-0.017	0.004	18.081	-0.036	-0.036	0.000	0.000	0.000	0.000

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