FMO DATABASE

FMODB ID: JL4L9

Calculation Name: 5CRC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CRC

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZTK4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1187230.258796
FMO2-HF: Nuclear repulsion	1129264.841981
FMO2-HF: Total energy	-57965.416815
FMO2-MP2: Total energy	-58130.978463

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:5:VAL)

Summations of interaction energy for fragment #1(A:5:VAL)

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.
0.312	2.428	-0.031	-1.024	-1.062	0

Interaction energy analysis for fragmet #1(A:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.043

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].
3	A	7	GLY	0	-0.019	-0.013	3.816	-0.072	2.044	-0.031	-1.024	-1.062
4	A	8	VAL	0	-0.079	-0.047	6.021	-0.101	-0.101	0.000	0.000	0.000
5	A	9	GLU	-1	-0.941	-0.962	9.550	0.095	0.095	0.000	0.000	0.000
6	A	10	LEU	0	-0.005	0.019	12.542	-0.036	-0.036	0.000	0.000	0.000
7	A	11	THR	0	-0.007	-0.004	12.585	0.023	0.023	0.000	0.000	0.000
8	A	12	GLN	0	0.003	-0.027	14.510	0.033	0.033	0.000	0.000	0.000
9	A	13	GLU	-1	-0.855	-0.919	17.442	0.139	0.139	0.000	0.000	0.000
10	A	14	GLY	0	-0.023	-0.015	15.411	0.010	0.010	0.000	0.000	0.000
11	A	15	MET	0	-0.007	0.011	16.483	-0.023	-0.023	0.000	0.000	0.000
12	A	16	HIS	0	0.054	-0.001	19.243	-0.003	-0.003	0.000	0.000	0.000
13	A	17	ALA	0	-0.002	0.013	17.080	0.000	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.012	-0.018	16.333	-0.002	-0.002	0.000	0.000	0.000
15	A	19	PHE	0	0.008	-0.006	19.032	-0.010	-0.010	0.000	0.000	0.000
16	A	20	ALA	0	0.075	0.053	22.291	-0.004	-0.004	0.000	0.000	0.000
17	A	21	ARG	1	0.887	0.947	18.050	-0.037	-0.037	0.000	0.000	0.000
18	A	22	MET	0	-0.083	-0.035	22.068	-0.008	-0.008	0.000	0.000	0.000
19	A	23	GLY	0	0.003	0.020	24.666	-0.003	-0.003	0.000	0.000	0.000
20	A	24	TYR	0	-0.032	-0.033	26.768	0.000	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.051	-0.013	28.072	0.000	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.896	-0.949	25.107	0.065	0.065	0.000	0.000	0.000
23	A	27	ILE	0	-0.067	-0.024	24.669	-0.002	-0.002	0.000	0.000	0.000
24	A	28	THR	0	-0.035	-0.036	27.235	0.006	0.006	0.000	0.000	0.000
25	A	29	SER	0	0.010	0.007	25.528	-0.005	-0.005	0.000	0.000	0.000
26	A	30	GLY	0	0.032	-0.005	27.347	0.002	0.002	0.000	0.000	0.000
27	A	31	SER	0	0.009	0.008	27.146	-0.002	-0.002	0.000	0.000	0.000
28	A	32	ILE	0	0.003	0.014	28.026	-0.001	-0.001	0.000	0.000	0.000
29	A	33	TYR	0	0.052	0.026	25.242	-0.004	-0.004	0.000	0.000	0.000
30	A	34	ASN	0	-0.069	-0.051	29.035	-0.001	-0.001	0.000	0.000	0.000
31	A	35	GLY	0	-0.008	-0.001	30.904	0.000	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.006	-0.004	32.764	-0.001	-0.001	0.000	0.000	0.000
33	A	37	PRO	0	-0.025	-0.021	32.604	0.002	0.002	0.000	0.000	0.000
34	A	38	THR	0	-0.022	-0.015	30.698	0.003	0.003	0.000	0.000	0.000
35	A	39	ILE	0	-0.103	-0.032	31.224	0.003	0.003	0.000	0.000	0.000
36	A	40	ASP	-1	-0.758	-0.865	33.605	0.006	0.006	0.000	0.000	0.000
37	A	41	THR	0	0.010	-0.035	35.527	0.002	0.002	0.000	0.000	0.000
38	A	42	GLY	0	-0.047	-0.025	37.912	-0.002	-0.002	0.000	0.000	0.000
39	A	43	ALA	0	-0.002	-0.008	34.756	-0.001	-0.001	0.000	0.000	0.000
40	A	44	LEU	0	0.092	0.051	33.435	0.000	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.016	-0.003	35.252	-0.004	-0.004	0.000	0.000	0.000
42	A	46	ARG	1	0.935	0.975	33.489	-0.022	-0.022	0.000	0.000	0.000
43	A	47	GLN	0	-0.028	0.000	30.319	0.006	0.006	0.000	0.000	0.000
44	A	48	GLY	0	-0.026	-0.004	33.763	-0.002	-0.002	0.000	0.000	0.000
45	A	49	PHE	0	0.018	-0.026	27.935	-0.005	-0.005	0.000	0.000	0.000
46	A	50	MET	0	-0.069	0.009	29.642	0.003	0.003	0.000	0.000	0.000
47	A	51	PRO	0	0.030	0.018	24.392	0.004	0.004	0.000	0.000	0.000
48	A	52	VAL	0	-0.038	-0.037	26.910	0.008	0.008	0.000	0.000	0.000
49	A	53	LEU	0	0.026	0.044	21.224	-0.010	-0.010	0.000	0.000	0.000
50	A	54	THR	0	-0.029	-0.068	24.655	0.006	0.006	0.000	0.000	0.000
51	A	55	GLY	0	-0.003	-0.016	24.305	-0.003	-0.003	0.000	0.000	0.000
52	A	56	VAL	0	0.040	0.037	22.615	-0.005	-0.005	0.000	0.000	0.000
53	A	57	GLY	0	-0.019	-0.035	24.679	-0.001	-0.001	0.000	0.000	0.000
54	A	58	PRO	0	-0.029	0.006	24.871	0.004	0.004	0.000	0.000	0.000
55	A	59	HIS	0	0.021	0.031	24.841	0.005	0.005	0.000	0.000	0.000
56	A	60	ARG	1	0.908	0.942	22.335	0.055	0.055	0.000	0.000	0.000
57	A	61	ASP	-1	-0.776	-0.895	18.267	0.063	0.063	0.000	0.000	0.000
58	A	62	SER	0	-0.053	-0.018	16.910	0.013	0.013	0.000	0.000	0.000
59	A	63	GLY	0	-0.007	-0.016	18.836	0.016	0.016	0.000	0.000	0.000
60	A	64	HIS	0	-0.075	-0.071	20.617	-0.026	-0.026	0.000	0.000	0.000
61	A	65	TRP	0	0.010	0.040	18.891	0.015	0.015	0.000	0.000	0.000
62	A	66	ILE	0	-0.028	0.001	22.653	-0.010	-0.010	0.000	0.000	0.000
63	A	67	MET	0	-0.008	0.002	25.805	0.011	0.011	0.000	0.000	0.000
64	A	68	LEU	0	0.009	0.010	27.957	-0.002	-0.002	0.000	0.000	0.000
65	A	69	ILE	0	0.001	0.003	30.823	0.002	0.002	0.000	0.000	0.000
66	A	70	LYS	1	0.922	0.994	33.636	0.008	0.008	0.000	0.000	0.000
67	A	71	GLY	0	-0.023	-0.021	37.141	-0.001	-0.001	0.000	0.000	0.000
68	A	72	PRO	0	-0.006	-0.006	39.651	0.003	0.003	0.000	0.000	0.000
69	A	73	GLY	0	0.007	-0.004	43.242	-0.001	-0.001	0.000	0.000	0.000
70	A	74	ASN	0	-0.012	-0.013	44.666	0.001	0.001	0.000	0.000	0.000
71	A	75	GLN	0	0.004	0.005	41.179	0.001	0.001	0.000	0.000	0.000
72	A	76	TYR	0	0.011	0.001	37.412	0.002	0.002	0.000	0.000	0.000
73	A	77	TYR	0	-0.012	-0.023	34.785	-0.001	-0.001	0.000	0.000	0.000
74	A	78	LEU	0	0.022	0.027	30.287	0.003	0.003	0.000	0.000	0.000
75	A	79	PHE	0	0.001	-0.011	24.934	-0.004	-0.004	0.000	0.000	0.000
76	A	80	ASP	-1	-0.634	-0.829	25.512	-0.086	-0.086	0.000	0.000	0.000
77	A	81	PRO	0	-0.040	-0.012	22.253	-0.001	-0.001	0.000	0.000	0.000
78	A	82	LEU	0	0.038	0.002	24.150	-0.016	-0.016	0.000	0.000	0.000
79	A	83	GLY	0	0.035	0.105	26.735	0.002	0.002	0.000	0.000	0.000
80	A	84	LYS	1	0.920	0.954	29.656	0.100	0.100	0.000	0.000	0.000
81	A	85	THR	0	0.016	0.002	28.809	0.003	0.003	0.000	0.000	0.000
82	A	86	SER	0	-0.121	-0.104	27.086	-0.005	-0.005	0.000	0.000	0.000
83	A	87	GLY	0	0.117	0.026	29.195	-0.001	-0.001	0.000	0.000	0.000
84	A	88	GLU	-1	-0.904	-0.947	31.339	-0.040	-0.040	0.000	0.000	0.000
85	A	89	GLY	0	-0.087	-0.044	32.325	0.003	0.003	0.000	0.000	0.000
86	A	90	TYR	0	-0.005	-0.007	26.502	0.001	0.001	0.000	0.000	0.000
87	A	91	GLN	0	0.008	0.004	32.856	0.006	0.006	0.000	0.000	0.000
88	A	92	ASN	0	0.012	-0.005	36.060	0.005	0.005	0.000	0.000	0.000
89	A	93	ILE	0	-0.007	0.017	34.225	0.003	0.003	0.000	0.000	0.000
90	A	94	LEU	0	0.039	0.002	31.108	0.003	0.003	0.000	0.000	0.000
91	A	95	ALA	0	-0.032	-0.027	35.620	0.003	0.003	0.000	0.000	0.000
92	A	96	ALA	0	-0.009	0.012	38.808	0.001	0.001	0.000	0.000	0.000
93	A	97	GLN	0	-0.010	-0.009	36.326	0.000	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.046	0.002	36.988	0.002	0.002	0.000	0.000	0.000
95	A	99	PRO	0	0.042	0.017	40.547	0.001	0.001	0.000	0.000	0.000
96	A	100	MET	0	0.055	0.077	44.086	-0.002	-0.002	0.000	0.000	0.000
97	A	101	GLY	0	-0.012	0.012	46.967	-0.001	-0.001	0.000	0.000	0.000
98	A	102	SER	0	-0.107	-0.123	42.196	-0.001	-0.001	0.000	0.000	0.000
99	A	103	THR	0	0.019	0.017	42.439	0.000	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.020	0.008	35.343	0.000	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.023	-0.008	38.506	-0.002	-0.002	0.000	0.000	0.000
102	A	106	VAL	0	0.024	0.003	32.973	0.001	0.001	0.000	0.000	0.000
103	A	107	ILE	0	-0.020	-0.006	31.234	-0.001	-0.001	0.000	0.000	0.000
104	A	108	PRO	0	0.016	0.014	32.697	-0.004	-0.004	0.000	0.000	0.000
105	A	109	ASN	0	-0.041	-0.019	27.262	0.002	0.002	0.000	0.000	0.000
106	A	110	GLY	0	0.019	-0.017	29.113	0.000	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.085	-0.057	24.163	-0.007	-0.007	0.000	0.000	0.000
108	A	112	GLY	0	-0.011	0.020	22.192	-0.009	-0.009	0.000	0.000	0.000
109	A	113	LEU	0	0.065	0.016	16.882	-0.002	-0.002	0.000	0.000	0.000
110	A	114	ASN	0	-0.009	0.009	20.319	-0.002	-0.002	0.000	0.000	0.000
111	A	115	MET	0	0.072	0.024	19.594	-0.017	-0.017	0.000	0.000	0.000
112	A	116	GLY	0	-0.006	0.007	22.763	0.000	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.015	0.002	19.085	0.006	0.006	0.000	0.000	0.000
114	A	118	CYS	0	0.014	0.016	20.353	-0.014	-0.014	0.000	0.000	0.000
115	A	119	GLY	0	0.023	0.011	21.583	0.002	0.002	0.000	0.000	0.000
116	A	120	TYR	0	-0.027	-0.011	21.924	0.020	0.020	0.000	0.000	0.000
117	A	121	TRP	0	0.013	-0.007	16.215	0.004	0.004	0.000	0.000	0.000
118	A	122	VAL	0	-0.012	0.003	21.610	-0.003	-0.003	0.000	0.000	0.000
119	A	123	ALA	0	-0.020	-0.002	23.841	0.011	0.011	0.000	0.000	0.000
120	A	124	SER	0	-0.049	-0.031	21.586	-0.002	-0.002	0.000	0.000	0.000
121	A	125	ALA	0	0.041	0.008	19.078	0.004	0.004	0.000	0.000	0.000
122	A	126	GLY	0	0.024	0.024	21.137	0.000	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.029	-0.016	23.284	0.014	0.014	0.000	0.000	0.000
124	A	128	ARG	1	0.948	0.983	19.593	0.291	0.291	0.000	0.000	0.000
125	A	129	ALA	0	0.039	0.017	21.439	0.001	0.001	0.000	0.000	0.000
126	A	130	HIS	0	-0.085	-0.029	22.736	0.015	0.015	0.000	0.000	0.000
127	A	131	GLN	0	-0.032	-0.021	25.304	0.002	0.002	0.000	0.000	0.000
128	A	132	ALA	0	-0.035	-0.005	22.292	0.000	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.045	-0.031	21.085	0.013	0.013	0.000	0.000	0.000
130	A	134	ASN	0	-0.107	-0.025	23.990	0.016	0.016	0.000	0.000	0.000
131	A	135	GLN	0	0.084	0.019	27.535	0.002	0.002	0.000	0.000	0.000
132	A	136	HIS	0	0.035	0.005	26.783	-0.004	-0.004	0.000	0.000	0.000
133	A	137	ASN	0	-0.055	-0.023	27.850	0.014	0.014	0.000	0.000	0.000
134	A	138	PRO	0	-0.007	0.013	23.575	-0.005	-0.005	0.000	0.000	0.000
135	A	139	PRO	0	0.024	0.022	18.765	0.011	0.011	0.000	0.000	0.000
136	A	140	THR	0	0.033	0.004	16.062	-0.006	-0.006	0.000	0.000	0.000
137	A	141	LEU	0	0.062	0.013	17.617	-0.025	-0.025	0.000	0.000	0.000
138	A	142	LEU	0	0.022	0.005	10.525	-0.030	-0.030	0.000	0.000	0.000
139	A	143	ASN	0	-0.008	-0.023	13.080	-0.128	-0.128	0.000	0.000	0.000
140	A	144	VAL	0	0.052	0.046	14.778	-0.048	-0.048	0.000	0.000	0.000
141	A	145	GLY	0	0.062	0.054	14.061	-0.031	-0.031	0.000	0.000	0.000
142	A	146	GLN	0	0.004	0.017	7.661	-0.088	-0.088	0.000	0.000	0.000
143	A	147	THR	0	-0.060	-0.043	11.425	-0.085	-0.085	0.000	0.000	0.000
144	A	148	ILE	0	0.054	0.021	13.816	-0.044	-0.044	0.000	0.000	0.000
145	A	149	THR	0	-0.018	-0.004	8.914	0.023	0.023	0.000	0.000	0.000
146	A	150	ASN	0	-0.035	-0.035	8.891	-0.245	-0.245	0.000	0.000	0.000
147	A	151	GLU	-1	-0.924	-0.967	11.021	-0.329	-0.329	0.000	0.000	0.000
148	A	152	MET	0	-0.045	-0.033	14.070	0.065	0.065	0.000	0.000	0.000
149	A	153	ARG	1	0.853	0.935	8.804	1.134	1.134	0.000	0.000	0.000
150	A	154	ASN	0	0.019	0.005	11.449	-0.138	-0.138	0.000	0.000	0.000
151	A	155	GLU	-1	-0.912	-0.951	14.108	-0.285	-0.285	0.000	0.000	0.000
152	A	156	LEU	0	-0.049	-0.004	15.136	0.032	0.032	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:VAL)