FMO DATABASE

FMODB ID: 85MNY

Calculation Name: 4W6P-H-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CRO

PDB ID: 4W6P

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1757754.438048
FMO2-HF: Nuclear repulsion	1691844.267632
FMO2-HF: Total energy	-65910.170416
FMO2-MP2: Total energy	-66106.087194

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(H:10:GLY)

Summations of interaction energy for fragment #1(H:10:GLY)

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.
-5.508	-1.549	1.445	-2.527	-2.875	-0.019

Interaction energy analysis for fragmet #1(H:10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.013

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	H	12	VAL	0	-0.015	0.004	3.865	-0.007	1.229	-0.006	-0.660	-0.570	0.003
4	H	13	PRO	0	0.034	0.014	6.256	0.477	0.477	0.000	0.000	0.000	0.000
5	H	14	ILE	0	-0.051	-0.008	9.967	0.033	0.033	0.000	0.000	0.000	0.000
6	H	15	LEU	0	0.003	0.013	12.559	0.122	0.122	0.000	0.000	0.000	0.000
7	H	16	ILE	0	-0.044	-0.026	15.487	-0.005	-0.005	0.000	0.000	0.000	0.000
8	H	17	GLU	-1	-0.898	-0.969	18.559	-0.358	-0.358	0.000	0.000	0.000	0.000
9	H	18	LEU	0	0.021	0.006	22.206	0.006	0.006	0.000	0.000	0.000	0.000
10	H	19	ASP	-1	-0.827	-0.879	25.101	-0.239	-0.239	0.000	0.000	0.000	0.000
11	H	20	GLY	0	0.039	0.010	28.565	0.002	0.002	0.000	0.000	0.000	0.000
12	H	21	ASP	-1	-0.877	-0.945	30.714	-0.141	-0.141	0.000	0.000	0.000	0.000
13	H	22	VAL	0	0.035	0.022	33.397	0.002	0.002	0.000	0.000	0.000	0.000
14	H	23	ASN	0	0.025	-0.004	36.168	0.001	0.001	0.000	0.000	0.000	0.000
15	H	24	GLY	0	-0.003	0.008	38.919	0.006	0.006	0.000	0.000	0.000	0.000
16	H	25	HIS	0	-0.086	-0.043	37.464	0.002	0.002	0.000	0.000	0.000	0.000
17	H	26	LYS	1	0.886	0.954	35.041	0.127	0.127	0.000	0.000	0.000	0.000
18	H	27	PHE	0	-0.009	-0.016	32.403	0.006	0.006	0.000	0.000	0.000	0.000
19	H	28	PHE	0	0.031	0.017	25.093	-0.001	-0.001	0.000	0.000	0.000	0.000
20	H	29	VAL	0	-0.032	-0.003	24.373	0.006	0.006	0.000	0.000	0.000	0.000
21	H	30	ARG	1	0.833	0.911	20.769	0.412	0.412	0.000	0.000	0.000	0.000
22	H	31	GLY	0	0.001	-0.014	19.930	0.034	0.034	0.000	0.000	0.000	0.000
23	H	32	GLU	-1	-0.836	-0.879	16.516	-0.516	-0.516	0.000	0.000	0.000	0.000
24	H	33	GLY	0	0.032	0.008	13.900	0.093	0.093	0.000	0.000	0.000	0.000
25	H	34	GLU	-1	-0.884	-0.916	8.468	-1.237	-1.237	0.000	0.000	0.000	0.000
26	H	35	GLY	0	0.038	0.005	7.930	0.502	0.502	0.000	0.000	0.000	0.000
27	H	36	ASP	-1	-0.825	-0.901	2.781	-7.846	-5.800	1.367	-1.633	-1.779	-0.021
28	H	37	ALA	0	0.046	0.017	4.670	1.125	1.238	-0.001	-0.007	-0.104	0.000
29	H	38	THR	0	-0.071	-0.035	2.715	1.391	1.955	0.085	-0.227	-0.422	-0.001
30	H	39	ILE	0	-0.066	-0.033	5.445	0.351	0.351	0.000	0.000	0.000	0.000
31	H	40	GLY	0	0.029	0.021	7.725	0.067	0.067	0.000	0.000	0.000	0.000
32	H	41	LYS	1	0.878	0.949	8.087	0.835	0.835	0.000	0.000	0.000	0.000
33	H	42	LEU	0	0.005	-0.003	8.801	-0.427	-0.427	0.000	0.000	0.000	0.000
34	H	43	SER	0	-0.083	-0.052	11.420	0.274	0.274	0.000	0.000	0.000	0.000
35	H	44	LEU	0	0.044	0.027	13.410	-0.095	-0.095	0.000	0.000	0.000	0.000
36	H	45	LYS	1	0.800	0.894	16.151	0.436	0.436	0.000	0.000	0.000	0.000
37	H	46	PHE	0	0.039	0.010	18.238	-0.017	-0.017	0.000	0.000	0.000	0.000
38	H	47	ILE	0	-0.036	-0.033	22.093	0.036	0.036	0.000	0.000	0.000	0.000
39	H	48	ALA	0	0.039	0.015	25.418	-0.007	-0.007	0.000	0.000	0.000	0.000
40	H	49	THR	0	-0.082	-0.054	26.914	0.020	0.020	0.000	0.000	0.000	0.000
41	H	50	THR	0	0.034	0.025	29.479	0.009	0.009	0.000	0.000	0.000	0.000
42	H	51	GLY	0	-0.027	-0.010	32.497	0.015	0.015	0.000	0.000	0.000	0.000
43	H	52	LYS	1	0.911	0.947	32.592	0.140	0.140	0.000	0.000	0.000	0.000
44	H	53	LEU	0	0.050	0.042	28.824	0.005	0.005	0.000	0.000	0.000	0.000
45	H	54	PRO	0	0.001	0.010	32.548	0.010	0.010	0.000	0.000	0.000	0.000
46	H	55	VAL	0	0.006	0.005	31.122	0.011	0.011	0.000	0.000	0.000	0.000
47	H	56	PRO	0	-0.003	0.006	31.902	-0.010	-0.010	0.000	0.000	0.000	0.000
48	H	57	TRP	0	0.030	-0.012	24.853	-0.009	-0.009	0.000	0.000	0.000	0.000
49	H	58	PRO	0	0.042	0.025	26.431	-0.019	-0.019	0.000	0.000	0.000	0.000
50	H	59	THR	0	-0.069	-0.034	26.639	-0.009	-0.009	0.000	0.000	0.000	0.000
51	H	60	LEU	0	0.025	0.013	25.728	0.000	0.000	0.000	0.000	0.000	0.000
52	H	61	VAL	0	0.011	0.014	21.075	-0.024	-0.024	0.000	0.000	0.000	0.000
53	H	62	THR	0	0.010	-0.012	21.351	-0.040	-0.040	0.000	0.000	0.000	0.000
54	H	63	THR	0	-0.049	-0.018	21.958	-0.003	-0.003	0.000	0.000	0.000	0.000
55	H	64	LEU	0	-0.011	0.011	20.004	-0.010	-0.010	0.000	0.000	0.000	0.000
56	H	65	ALA	0	0.070	0.052	16.238	-0.063	-0.063	0.000	0.000	0.000	0.000
57	H	68	VAL	0	-0.044	-0.031	12.455	0.077	0.077	0.000	0.000	0.000	0.000
58	H	69	GLN	0	0.031	-0.008	13.520	-0.073	-0.073	0.000	0.000	0.000	0.000
59	H	70	ALA	0	-0.019	-0.008	9.970	0.056	0.056	0.000	0.000	0.000	0.000
60	H	71	PHE	0	0.023	0.011	6.318	0.009	0.009	0.000	0.000	0.000	0.000
61	H	72	SER	0	-0.060	-0.037	9.514	0.189	0.189	0.000	0.000	0.000	0.000
62	H	93	VAL	0	-0.004	-0.005	20.871	-0.011	-0.011	0.000	0.000	0.000	0.000
63	H	94	GLN	0	-0.004	0.005	20.360	0.018	0.018	0.000	0.000	0.000	0.000
64	H	95	GLU	-1	-0.775	-0.874	22.411	-0.180	-0.180	0.000	0.000	0.000	0.000
65	H	96	ARG	1	0.813	0.879	21.505	0.304	0.304	0.000	0.000	0.000	0.000
66	H	97	THR	0	-0.043	-0.011	27.610	0.003	0.003	0.000	0.000	0.000	0.000
67	H	98	ILE	0	-0.004	-0.007	27.046	-0.004	-0.004	0.000	0.000	0.000	0.000
68	H	99	TYR	0	0.028	0.030	31.504	0.000	0.000	0.000	0.000	0.000	0.000
69	H	100	PHE	0	0.004	-0.004	30.905	-0.004	-0.004	0.000	0.000	0.000	0.000
70	H	101	LYS	1	0.988	0.997	36.057	0.098	0.098	0.000	0.000	0.000	0.000
71	H	102	CYS	0	-0.043	-0.020	38.803	0.001	0.001	0.000	0.000	0.000	0.000
72	H	103	ASP	-1	-0.741	-0.891	38.566	-0.116	-0.116	0.000	0.000	0.000	0.000
73	H	104	GLY	0	0.085	0.054	38.766	0.003	0.003	0.000	0.000	0.000	0.000
74	H	105	THR	0	-0.069	-0.041	35.000	0.000	0.000	0.000	0.000	0.000	0.000
75	H	106	TYR	0	0.013	-0.010	29.637	0.004	0.004	0.000	0.000	0.000	0.000
76	H	107	LYS	1	0.813	0.894	29.956	0.176	0.176	0.000	0.000	0.000	0.000
77	H	108	THR	0	0.002	-0.006	25.989	0.004	0.004	0.000	0.000	0.000	0.000
78	H	109	ARG	1	0.808	0.906	26.537	0.208	0.208	0.000	0.000	0.000	0.000
79	H	110	ALA	0	0.040	0.017	21.382	-0.010	-0.010	0.000	0.000	0.000	0.000
80	H	111	GLU	-1	-0.857	-0.929	21.237	-0.262	-0.262	0.000	0.000	0.000	0.000
81	H	112	VAL	0	-0.016	-0.008	15.047	-0.037	-0.037	0.000	0.000	0.000	0.000
82	H	113	LYS	1	0.791	0.870	16.354	0.432	0.432	0.000	0.000	0.000	0.000
83	H	114	PHE	0	-0.003	-0.002	8.775	-0.054	-0.054	0.000	0.000	0.000	0.000
84	H	115	GLU	-1	-0.797	-0.876	14.089	-0.336	-0.336	0.000	0.000	0.000	0.000
85	H	116	GLY	0	-0.022	-0.007	13.159	0.095	0.095	0.000	0.000	0.000	0.000
86	H	117	ASP	-1	-0.911	-0.954	9.370	-0.914	-0.914	0.000	0.000	0.000	0.000
87	H	118	THR	0	-0.056	-0.034	8.733	-0.329	-0.329	0.000	0.000	0.000	0.000
88	H	119	LEU	0	-0.006	-0.008	9.923	0.171	0.171	0.000	0.000	0.000	0.000
89	H	120	VAL	0	0.001	-0.005	11.815	0.009	0.009	0.000	0.000	0.000	0.000
90	H	121	ASN	0	-0.030	-0.017	15.528	0.075	0.075	0.000	0.000	0.000	0.000
91	H	122	ARG	1	0.761	0.857	17.749	0.274	0.274	0.000	0.000	0.000	0.000
92	H	123	ILE	0	0.004	-0.014	21.546	0.019	0.019	0.000	0.000	0.000	0.000
93	H	124	GLU	-1	-0.788	-0.852	23.907	-0.192	-0.192	0.000	0.000	0.000	0.000
94	H	125	LEU	0	-0.009	-0.024	27.697	0.003	0.003	0.000	0.000	0.000	0.000
95	H	126	LYS	1	0.817	0.903	29.668	0.174	0.174	0.000	0.000	0.000	0.000
96	H	127	GLY	0	0.013	-0.003	33.242	-0.004	-0.004	0.000	0.000	0.000	0.000
97	H	128	ILE	0	-0.013	-0.003	35.299	0.003	0.003	0.000	0.000	0.000	0.000
98	H	129	ASP	-1	-0.864	-0.944	38.916	-0.108	-0.108	0.000	0.000	0.000	0.000
99	H	130	PHE	0	-0.073	-0.005	34.705	0.001	0.001	0.000	0.000	0.000	0.000
100	H	131	LYS	1	0.838	0.945	40.624	0.103	0.103	0.000	0.000	0.000	0.000
101	H	132	GLU	-1	-0.913	-0.973	42.578	-0.099	-0.099	0.000	0.000	0.000	0.000
102	H	133	ASP	-1	-0.953	-0.981	43.923	-0.092	-0.092	0.000	0.000	0.000	0.000
103	H	134	GLY	0	-0.005	-0.006	41.600	0.001	0.001	0.000	0.000	0.000	0.000
104	H	135	ASN	0	-0.009	-0.018	37.582	-0.002	-0.002	0.000	0.000	0.000	0.000
105	H	136	ILE	0	0.000	0.009	34.435	-0.007	-0.007	0.000	0.000	0.000	0.000
106	H	137	LEU	0	0.055	0.015	36.712	-0.006	-0.006	0.000	0.000	0.000	0.000
107	H	138	GLY	0	0.055	0.045	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
108	H	139	HIS	1	0.691	0.820	34.708	0.155	0.155	0.000	0.000	0.000	0.000
109	H	140	LYS	1	0.850	0.912	37.145	0.123	0.123	0.000	0.000	0.000	0.000
110	H	141	LEU	0	-0.008	0.003	32.341	0.003	0.003	0.000	0.000	0.000	0.000
111	H	142	GLU	-1	-0.814	-0.879	32.479	-0.139	-0.139	0.000	0.000	0.000	0.000
112	H	143	TYR	0	-0.062	-0.052	25.510	-0.013	-0.013	0.000	0.000	0.000	0.000
113	H	144	ASN	0	-0.059	-0.056	26.870	-0.009	-0.009	0.000	0.000	0.000	0.000
114	H	145	PHE	0	0.055	0.006	22.353	-0.003	-0.003	0.000	0.000	0.000	0.000
115	H	146	ASN	0	-0.051	-0.011	25.208	0.000	0.000	0.000	0.000	0.000	0.000
116	H	147	SER	0	-0.007	-0.025	21.610	-0.007	-0.007	0.000	0.000	0.000	0.000
117	H	148	HIS	0	-0.004	0.006	23.491	0.022	0.022	0.000	0.000	0.000	0.000
118	H	149	LYS	1	0.917	0.957	22.238	0.068	0.068	0.000	0.000	0.000	0.000
119	H	150	VAL	0	0.030	0.021	21.865	0.016	0.016	0.000	0.000	0.000	0.000
120	H	164	ASN	0	-0.030	-0.013	27.923	-0.010	-0.010	0.000	0.000	0.000	0.000
121	H	165	PHE	0	-0.010	0.006	24.221	0.004	0.004	0.000	0.000	0.000	0.000
122	H	166	THR	0	-0.026	-0.031	28.785	0.000	0.000	0.000	0.000	0.000	0.000
123	H	167	ILE	0	-0.005	0.004	25.438	-0.005	-0.005	0.000	0.000	0.000	0.000
124	H	168	ARG	1	0.951	0.972	29.203	0.123	0.123	0.000	0.000	0.000	0.000
125	H	169	HIS	0	0.024	0.013	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
126	H	170	ASN	0	0.011	-0.011	31.631	0.008	0.008	0.000	0.000	0.000	0.000
127	H	171	VAL	0	-0.019	-0.006	33.809	-0.009	-0.009	0.000	0.000	0.000	0.000
128	H	172	GLU	-1	-0.826	-0.899	36.926	-0.119	-0.119	0.000	0.000	0.000	0.000
129	H	173	ASP	-1	-0.846	-0.888	38.766	-0.092	-0.092	0.000	0.000	0.000	0.000
130	H	174	GLY	0	-0.014	0.001	39.290	0.006	0.006	0.000	0.000	0.000	0.000
131	H	175	SER	0	-0.121	-0.075	39.820	0.001	0.001	0.000	0.000	0.000	0.000
132	H	176	VAL	0	-0.029	-0.048	34.565	-0.005	-0.005	0.000	0.000	0.000	0.000
133	H	177	GLN	0	-0.045	-0.008	34.792	0.009	0.009	0.000	0.000	0.000	0.000
134	H	178	LEU	0	-0.030	-0.023	33.830	-0.007	-0.007	0.000	0.000	0.000	0.000
135	H	179	ALA	0	0.039	0.022	30.662	0.001	0.001	0.000	0.000	0.000	0.000
136	H	180	ASP	-1	-0.864	-0.903	30.916	-0.132	-0.132	0.000	0.000	0.000	0.000
137	H	181	HIS	0	-0.014	-0.008	26.153	-0.020	-0.020	0.000	0.000	0.000	0.000
138	H	182	TYR	0	0.035	0.003	29.284	0.011	0.011	0.000	0.000	0.000	0.000
139	H	183	GLN	0	-0.007	-0.028	23.888	-0.007	-0.007	0.000	0.000	0.000	0.000
140	H	184	GLN	0	-0.003	0.009	22.538	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	198	ASP	-1	-0.970	-0.994	24.045	-0.059	-0.059	0.000	0.000	0.000	0.000
142	H	199	HIS	0	0.004	0.001	17.624	0.027	0.027	0.000	0.000	0.000	0.000
143	H	200	TYR	0	-0.059	-0.026	19.156	0.006	0.006	0.000	0.000	0.000	0.000
144	H	201	LEU	0	0.011	0.011	16.660	-0.010	-0.010	0.000	0.000	0.000	0.000
145	H	202	SER	0	-0.011	-0.003	18.152	0.019	0.019	0.000	0.000	0.000	0.000
146	H	203	THR	0	0.061	0.032	17.113	-0.027	-0.027	0.000	0.000	0.000	0.000
147	H	204	GLN	0	-0.061	-0.011	17.491	0.056	0.056	0.000	0.000	0.000	0.000
148	H	205	THR	0	0.007	0.007	17.488	-0.041	-0.041	0.000	0.000	0.000	0.000
149	H	206	ILE	0	0.014	0.011	19.329	0.044	0.044	0.000	0.000	0.000	0.000
150	H	207	LEU	0	-0.002	0.013	20.744	-0.036	-0.036	0.000	0.000	0.000	0.000
151	H	208	SER	0	0.004	0.000	21.786	0.024	0.024	0.000	0.000	0.000	0.000
152	H	209	LYS	1	0.858	0.932	24.380	0.236	0.236	0.000	0.000	0.000	0.000
153	H	210	ASP	-1	-0.742	-0.860	24.010	-0.290	-0.290	0.000	0.000	0.000	0.000
154	H	211	LEU	0	-0.013	-0.016	25.749	0.013	0.013	0.000	0.000	0.000	0.000
155	H	212	ASN	0	-0.088	-0.040	25.636	0.032	0.032	0.000	0.000	0.000	0.000
156	H	213	GLU	-1	-0.771	-0.845	26.384	-0.272	-0.272	0.000	0.000	0.000	0.000
157	H	214	LYS	1	0.921	0.950	28.893	0.162	0.162	0.000	0.000	0.000	0.000
158	H	215	ARG	1	0.833	0.902	26.126	0.273	0.273	0.000	0.000	0.000	0.000
159	H	216	ASP	-1	-0.800	-0.886	30.050	-0.218	-0.218	0.000	0.000	0.000	0.000
160	H	217	HIS	0	0.029	0.011	25.081	-0.018	-0.018	0.000	0.000	0.000	0.000
161	H	218	MET	0	-0.017	0.006	21.611	0.033	0.033	0.000	0.000	0.000	0.000
162	H	219	VAL	0	0.008	0.013	19.777	-0.036	-0.036	0.000	0.000	0.000	0.000
163	H	220	LEU	0	-0.020	-0.010	17.727	0.049	0.049	0.000	0.000	0.000	0.000
164	H	221	LEU	0	-0.012	0.004	15.647	-0.069	-0.069	0.000	0.000	0.000	0.000
165	H	222	GLU	-1	-0.889	-0.969	14.328	-0.511	-0.511	0.000	0.000	0.000	0.000
166	H	223	TYR	0	0.007	0.009	11.758	-0.115	-0.115	0.000	0.000	0.000	0.000
167	H	224	VAL	0	0.008	0.008	12.607	0.100	0.100	0.000	0.000	0.000	0.000
168	H	225	THR	0	0.009	0.018	12.605	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:10:GLY)