FMO DATABASE

FMODB ID: 39K9L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1187061.091783
FMO2-HF: Nuclear repulsion	1129094.832637
FMO2-HF: Total energy	-57966.259146
FMO2-MP2: Total energy	-58131.74103

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.
-0.255	2.705	-0.032	-1.567	-1.362	0.004

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 : -0.011 / q_NPA : -0.006

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	7	GLY	0	-0.010	-0.007	3.816	-1.062	1.898	-0.032	-1.567	-1.362	0.004
4	A	8	VAL	0	-0.052	-0.035	6.025	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.928	-0.961	9.577	-0.257	-0.257	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.017	0.013	12.530	0.000	0.000	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.010	-0.007	12.493	0.069	0.069	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.022	-0.047	14.520	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.810	-0.887	17.436	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	14	GLY	0	-0.031	-0.017	15.372	0.029	0.029	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.008	0.010	16.443	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	16	HIS	0	0.066	0.004	19.232	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.005	0.013	17.017	0.012	0.012	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.017	-0.018	16.430	0.016	0.016	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.009	-0.005	19.009	0.000	0.000	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.069	0.051	22.188	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.889	0.947	17.868	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.073	-0.029	22.026	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.000	0.017	24.649	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.029	-0.033	26.730	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.043	-0.009	28.069	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.907	-0.953	24.679	0.035	0.035	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.068	-0.026	24.594	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.043	-0.034	27.194	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	SER	0	0.021	0.011	25.590	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.030	-0.002	27.338	0.006	0.006	0.000	0.000	0.000	0.000
27	A	31	SER	0	0.012	-0.008	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.037	-0.004	28.046	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	TYR	0	0.059	0.035	25.210	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.045	-0.044	29.029	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.013	-0.006	30.898	0.005	0.005	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.000	0.001	32.761	0.005	0.005	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.002	-0.009	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.018	-0.001	31.235	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.072	-0.028	31.181	0.005	0.005	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.751	-0.844	33.604	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.020	-0.045	35.509	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.053	-0.024	37.906	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.002	-0.004	34.724	0.002	0.002	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.087	0.046	33.198	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.028	0.010	35.244	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.927	0.976	33.011	0.009	0.009	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.021	0.004	30.365	0.008	0.008	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.023	-0.006	33.757	0.001	0.001	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.022	-0.028	27.524	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.072	0.012	29.604	0.004	0.004	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.026	0.012	24.402	0.005	0.005	0.000	0.000	0.000	0.000
48	A	52	VAL	0	-0.038	-0.039	26.949	0.005	0.005	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.041	0.048	21.151	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.019	-0.049	24.675	0.006	0.006	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.002	-0.005	24.287	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.036	0.029	22.758	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	57	GLY	0	-0.005	-0.023	24.674	0.018	0.018	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.044	-0.006	24.860	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	59	HIS	0	-0.005	0.012	24.818	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.920	0.956	22.318	0.181	0.181	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.779	-0.898	18.147	-0.217	-0.217	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.049	-0.015	16.915	0.010	0.010	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.001	-0.012	18.818	0.033	0.033	0.000	0.000	0.000	0.000
60	A	64	HIS	0	-0.095	-0.075	20.616	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	65	TRP	0	0.029	0.049	18.845	0.031	0.031	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.017	-0.003	22.620	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	MET	0	-0.021	0.000	25.772	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.005	0.006	27.939	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.016	0.006	30.457	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.877	0.968	33.667	0.028	0.028	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.017	-0.018	37.165	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.004	-0.008	39.684	0.002	0.002	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.014	0.000	43.272	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.035	-0.034	44.689	0.001	0.001	0.000	0.000	0.000	0.000
71	A	75	GLN	0	0.005	0.006	41.088	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	TYR	0	0.019	-0.013	37.262	0.003	0.003	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.025	-0.024	34.991	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.020	0.032	30.359	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.003	-0.008	24.867	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.657	-0.835	25.662	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	81	PRO	0	-0.031	-0.007	22.198	0.005	0.005	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.016	-0.015	24.167	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.036	0.061	26.756	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.930	0.953	29.673	0.134	0.134	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.020	0.009	28.913	0.005	0.005	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.047	-0.044	27.125	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.101	0.023	29.215	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.899	-0.946	31.341	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.087	-0.041	32.343	0.002	0.002	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.018	-0.028	26.240	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.002	0.009	32.851	0.005	0.005	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.015	-0.003	36.051	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.001	0.013	34.320	0.003	0.003	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.031	0.000	30.988	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.032	-0.025	35.589	0.005	0.005	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.015	0.003	38.776	0.004	0.004	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.043	-0.014	36.292	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.036	0.003	36.886	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.016	0.000	40.563	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	MET	0	0.031	0.014	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.008	0.014	47.013	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.070	-0.040	42.312	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.038	0.023	42.332	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.023	0.004	35.321	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.009	-0.001	38.489	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.025	0.006	32.992	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.012	-0.009	31.645	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.000	0.009	32.699	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.045	-0.028	27.409	0.005	0.005	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.017	-0.016	29.143	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.080	-0.045	24.312	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.004	0.013	22.216	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.063	0.016	16.887	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.020	0.006	20.369	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.084	0.027	19.742	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.003	0.013	22.849	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.013	0.006	19.073	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	CYS	0	-0.004	0.002	20.554	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.019	0.011	21.689	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	120	TYR	0	-0.071	-0.055	21.289	0.021	0.021	0.000	0.000	0.000	0.000
117	A	121	TRP	0	0.011	-0.015	16.624	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.017	-0.001	21.638	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.020	-0.003	23.873	0.009	0.009	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.031	-0.020	22.458	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.033	0.001	19.106	0.006	0.006	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.020	0.023	21.191	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.033	-0.020	23.338	0.009	0.009	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.867	0.915	19.202	0.375	0.375	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.038	0.019	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.103	-0.047	22.812	0.020	0.020	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.042	-0.018	25.425	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.031	-0.011	22.497	0.006	0.006	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.048	-0.030	21.426	0.014	0.014	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.104	-0.018	24.288	0.023	0.023	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.096	0.028	27.846	0.003	0.003	0.000	0.000	0.000	0.000
132	A	136	HIS	0	0.038	0.008	26.999	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.046	-0.016	28.103	0.010	0.010	0.000	0.000	0.000	0.000
134	A	138	PRO	0	-0.015	0.012	23.820	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.029	0.017	18.994	0.006	0.006	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.030	-0.002	16.435	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.058	0.021	17.383	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.018	0.005	10.323	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.001	-0.018	13.398	-0.155	-0.155	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.051	0.040	15.055	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.057	0.033	14.323	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.002	0.018	7.807	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.030	-0.018	11.515	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.040	0.017	13.894	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.013	-0.007	8.993	0.029	0.029	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.031	-0.025	8.739	-0.188	-0.188	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.847	-0.894	11.086	-0.359	-0.359	0.000	0.000	0.000	0.000
148	A	152	MET	0	-0.046	-0.032	14.120	0.080	0.080	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.780	0.899	7.172	1.816	1.816	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.020	-0.029	11.475	0.004	0.004	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.811	-0.858	14.136	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.090	-0.044	15.216	0.053	0.053	0.000	0.000	0.000	0.000

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