FMO DATABASE

FMODB ID: G6GY1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1755200.393804
FMO2-HF: Nuclear repulsion	1689291.146577
FMO2-HF: Total energy	-65909.247227
FMO2-MP2: Total energy	-66105.160917

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.
-4.221	-1.512	0.054	-1.299	-1.465	0.001

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 : 0.027 / q_NPA : 0.014

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	-0.008	0.010	3.802	0.077	1.626	-0.008	-0.796	-0.746	0.004
4	H	13	PRO	0	0.036	0.018	6.315	0.354	0.354	0.000	0.000	0.000	0.000
5	H	14	ILE	0	-0.026	-0.002	9.992	0.019	0.019	0.000	0.000	0.000	0.000
6	H	15	LEU	0	0.010	0.008	12.407	0.127	0.127	0.000	0.000	0.000	0.000
7	H	16	ILE	0	-0.069	-0.030	15.689	0.008	0.008	0.000	0.000	0.000	0.000
8	H	17	GLU	-1	-0.934	-0.972	18.482	-0.326	-0.326	0.000	0.000	0.000	0.000
9	H	18	LEU	0	0.017	0.001	22.031	0.004	0.004	0.000	0.000	0.000	0.000
10	H	19	ASP	-1	-0.813	-0.871	24.763	-0.233	-0.233	0.000	0.000	0.000	0.000
11	H	20	GLY	0	0.014	-0.004	28.248	0.000	0.000	0.000	0.000	0.000	0.000
12	H	21	ASP	-1	-0.962	-0.994	30.213	-0.147	-0.147	0.000	0.000	0.000	0.000
13	H	22	VAL	0	0.063	0.029	33.131	0.002	0.002	0.000	0.000	0.000	0.000
14	H	23	ASN	0	0.022	-0.015	35.886	0.000	0.000	0.000	0.000	0.000	0.000
15	H	24	GLY	0	-0.004	0.012	38.731	0.006	0.006	0.000	0.000	0.000	0.000
16	H	25	HIS	0	-0.078	-0.025	37.375	0.005	0.005	0.000	0.000	0.000	0.000
17	H	26	LYS	1	0.911	0.954	35.030	0.131	0.131	0.000	0.000	0.000	0.000
18	H	27	PHE	0	0.008	-0.018	31.977	0.004	0.004	0.000	0.000	0.000	0.000
19	H	28	PHE	0	0.037	0.023	24.741	-0.001	-0.001	0.000	0.000	0.000	0.000
20	H	29	VAL	0	-0.045	-0.019	24.170	0.007	0.007	0.000	0.000	0.000	0.000
21	H	30	ARG	1	0.856	0.913	20.858	0.373	0.373	0.000	0.000	0.000	0.000
22	H	31	GLY	0	-0.019	-0.026	19.621	0.025	0.025	0.000	0.000	0.000	0.000
23	H	32	GLU	-1	-0.827	-0.870	16.507	-0.480	-0.480	0.000	0.000	0.000	0.000
24	H	33	GLY	0	0.024	-0.002	13.824	0.083	0.083	0.000	0.000	0.000	0.000
25	H	34	GLU	-1	-0.886	-0.921	8.412	-1.205	-1.205	0.000	0.000	0.000	0.000
26	H	35	GLY	0	0.011	-0.008	8.123	0.424	0.424	0.000	0.000	0.000	0.000
27	H	36	ASP	-1	-0.845	-0.918	3.373	-7.209	-6.436	0.061	-0.439	-0.395	-0.003
28	H	37	ALA	0	0.040	0.005	4.316	1.084	1.213	-0.001	-0.010	-0.118	0.000
29	H	38	THR	0	-0.068	-0.029	3.422	1.446	1.704	0.002	-0.054	-0.206	0.000
30	H	39	ILE	0	-0.088	-0.044	5.838	0.558	0.558	0.000	0.000	0.000	0.000
31	H	40	GLY	0	0.060	0.045	7.635	0.279	0.279	0.000	0.000	0.000	0.000
32	H	41	LYS	1	0.850	0.933	8.693	1.073	1.073	0.000	0.000	0.000	0.000
33	H	42	LEU	0	0.011	0.003	9.435	-0.401	-0.401	0.000	0.000	0.000	0.000
34	H	43	SER	0	-0.093	-0.035	11.938	0.286	0.286	0.000	0.000	0.000	0.000
35	H	44	LEU	0	0.061	0.019	13.405	-0.077	-0.077	0.000	0.000	0.000	0.000
36	H	45	LYS	1	0.880	0.944	16.185	0.460	0.460	0.000	0.000	0.000	0.000
37	H	46	PHE	0	0.026	0.011	18.490	-0.009	-0.009	0.000	0.000	0.000	0.000
38	H	47	ILE	0	-0.016	-0.016	22.202	0.036	0.036	0.000	0.000	0.000	0.000
39	H	48	ALA	0	0.028	0.010	25.318	-0.006	-0.006	0.000	0.000	0.000	0.000
40	H	49	THR	0	-0.070	-0.041	27.028	0.020	0.020	0.000	0.000	0.000	0.000
41	H	50	THR	0	0.017	0.008	29.629	0.010	0.010	0.000	0.000	0.000	0.000
42	H	51	GLY	0	-0.028	0.008	32.274	0.015	0.015	0.000	0.000	0.000	0.000
43	H	52	LYS	1	0.912	0.940	32.759	0.140	0.140	0.000	0.000	0.000	0.000
44	H	53	LEU	0	0.063	0.053	29.234	0.005	0.005	0.000	0.000	0.000	0.000
45	H	54	PRO	0	-0.001	0.017	32.780	0.009	0.009	0.000	0.000	0.000	0.000
46	H	55	VAL	0	0.014	0.002	31.250	0.010	0.010	0.000	0.000	0.000	0.000
47	H	56	PRO	0	-0.011	0.008	32.405	-0.007	-0.007	0.000	0.000	0.000	0.000
48	H	57	TRP	0	0.025	-0.034	25.153	-0.014	-0.014	0.000	0.000	0.000	0.000
49	H	58	PRO	0	0.047	0.019	26.903	-0.020	-0.020	0.000	0.000	0.000	0.000
50	H	59	THR	0	-0.045	-0.009	26.927	-0.011	-0.011	0.000	0.000	0.000	0.000
51	H	60	LEU	0	0.024	0.016	25.788	-0.003	-0.003	0.000	0.000	0.000	0.000
52	H	61	VAL	0	0.015	0.023	21.615	-0.026	-0.026	0.000	0.000	0.000	0.000
53	H	62	THR	0	0.000	0.007	21.607	-0.034	-0.034	0.000	0.000	0.000	0.000
54	H	63	THR	0	-0.055	-0.044	21.483	-0.015	-0.015	0.000	0.000	0.000	0.000
55	H	64	LEU	0	0.048	0.062	20.356	-0.014	-0.014	0.000	0.000	0.000	0.000
56	H	65	ALA	0	0.115	0.070	16.115	-0.063	-0.063	0.000	0.000	0.000	0.000
57	H	68	VAL	0	-0.131	-0.099	12.093	0.064	0.064	0.000	0.000	0.000	0.000
58	H	69	GLN	0	0.031	-0.003	13.216	-0.090	-0.090	0.000	0.000	0.000	0.000
59	H	70	ALA	0	-0.022	-0.009	10.022	0.050	0.050	0.000	0.000	0.000	0.000
60	H	71	PHE	0	0.001	-0.003	6.265	-0.006	-0.006	0.000	0.000	0.000	0.000
61	H	72	SER	0	-0.016	-0.003	9.368	0.062	0.062	0.000	0.000	0.000	0.000
62	H	93	VAL	0	-0.007	-0.004	20.842	-0.013	-0.013	0.000	0.000	0.000	0.000
63	H	94	GLN	0	-0.012	0.014	20.376	0.016	0.016	0.000	0.000	0.000	0.000
64	H	95	GLU	-1	-0.876	-0.956	22.403	-0.184	-0.184	0.000	0.000	0.000	0.000
65	H	96	ARG	1	0.840	0.891	21.274	0.350	0.350	0.000	0.000	0.000	0.000
66	H	97	THR	0	-0.028	-0.001	27.747	0.006	0.006	0.000	0.000	0.000	0.000
67	H	98	ILE	0	-0.039	-0.022	27.166	0.000	0.000	0.000	0.000	0.000	0.000
68	H	99	TYR	0	0.030	0.024	31.544	0.003	0.003	0.000	0.000	0.000	0.000
69	H	100	PHE	0	0.006	0.004	30.972	-0.005	-0.005	0.000	0.000	0.000	0.000
70	H	101	LYS	1	0.996	1.001	36.053	0.119	0.119	0.000	0.000	0.000	0.000
71	H	102	CYS	0	-0.063	-0.038	38.941	0.001	0.001	0.000	0.000	0.000	0.000
72	H	103	ASP	-1	-0.761	-0.904	38.509	-0.131	-0.131	0.000	0.000	0.000	0.000
73	H	104	GLY	0	0.079	0.051	38.791	0.002	0.002	0.000	0.000	0.000	0.000
74	H	105	THR	0	-0.066	-0.039	35.001	-0.002	-0.002	0.000	0.000	0.000	0.000
75	H	106	TYR	0	0.008	-0.014	29.516	0.004	0.004	0.000	0.000	0.000	0.000
76	H	107	LYS	1	0.894	0.958	29.969	0.185	0.185	0.000	0.000	0.000	0.000
77	H	108	THR	0	-0.022	-0.032	25.873	0.001	0.001	0.000	0.000	0.000	0.000
78	H	109	ARG	1	0.862	0.943	26.252	0.210	0.210	0.000	0.000	0.000	0.000
79	H	110	ALA	0	0.031	0.019	21.340	-0.009	-0.009	0.000	0.000	0.000	0.000
80	H	111	GLU	-1	-0.840	-0.915	21.392	-0.252	-0.252	0.000	0.000	0.000	0.000
81	H	112	VAL	0	-0.033	-0.019	15.425	-0.044	-0.044	0.000	0.000	0.000	0.000
82	H	113	LYS	1	0.789	0.866	16.192	0.363	0.363	0.000	0.000	0.000	0.000
83	H	114	PHE	0	0.008	0.003	8.734	-0.055	-0.055	0.000	0.000	0.000	0.000
84	H	115	GLU	-1	-0.805	-0.881	13.994	-0.260	-0.260	0.000	0.000	0.000	0.000
85	H	116	GLY	0	-0.019	-0.005	13.652	0.078	0.078	0.000	0.000	0.000	0.000
86	H	117	ASP	-1	-0.912	-0.962	9.919	-0.670	-0.670	0.000	0.000	0.000	0.000
87	H	118	THR	0	-0.053	-0.012	9.209	-0.279	-0.279	0.000	0.000	0.000	0.000
88	H	119	LEU	0	-0.003	-0.011	9.598	0.121	0.121	0.000	0.000	0.000	0.000
89	H	120	VAL	0	-0.002	-0.004	11.672	0.009	0.009	0.000	0.000	0.000	0.000
90	H	121	ASN	0	-0.045	-0.034	15.361	0.062	0.062	0.000	0.000	0.000	0.000
91	H	122	ARG	1	0.797	0.869	17.724	0.277	0.277	0.000	0.000	0.000	0.000
92	H	123	ILE	0	-0.004	-0.012	21.409	0.019	0.019	0.000	0.000	0.000	0.000
93	H	124	GLU	-1	-0.813	-0.862	23.922	-0.188	-0.188	0.000	0.000	0.000	0.000
94	H	125	LEU	0	-0.004	-0.025	27.737	0.002	0.002	0.000	0.000	0.000	0.000
95	H	126	LYS	1	0.819	0.908	29.700	0.175	0.175	0.000	0.000	0.000	0.000
96	H	127	GLY	0	0.053	0.019	33.415	-0.004	-0.004	0.000	0.000	0.000	0.000
97	H	128	ILE	0	-0.033	-0.003	35.336	0.005	0.005	0.000	0.000	0.000	0.000
98	H	129	ASP	-1	-0.859	-0.933	38.886	-0.116	-0.116	0.000	0.000	0.000	0.000
99	H	130	PHE	0	-0.068	-0.009	34.781	0.000	0.000	0.000	0.000	0.000	0.000
100	H	131	LYS	1	0.848	0.936	40.622	0.117	0.117	0.000	0.000	0.000	0.000
101	H	132	GLU	-1	-0.945	-0.976	42.604	-0.105	-0.105	0.000	0.000	0.000	0.000
102	H	133	ASP	-1	-0.936	-0.969	43.789	-0.100	-0.100	0.000	0.000	0.000	0.000
103	H	134	GLY	0	-0.004	-0.003	41.712	0.001	0.001	0.000	0.000	0.000	0.000
104	H	135	ASN	0	0.017	-0.005	37.941	0.000	0.000	0.000	0.000	0.000	0.000
105	H	136	ILE	0	0.016	0.010	34.465	-0.006	-0.006	0.000	0.000	0.000	0.000
106	H	137	LEU	0	0.054	0.022	36.724	-0.006	-0.006	0.000	0.000	0.000	0.000
107	H	138	GLY	0	0.035	0.045	38.905	0.001	0.001	0.000	0.000	0.000	0.000
108	H	139	HIS	1	0.707	0.826	34.948	0.166	0.166	0.000	0.000	0.000	0.000
109	H	140	LYS	1	0.851	0.915	37.401	0.133	0.133	0.000	0.000	0.000	0.000
110	H	141	LEU	0	-0.035	-0.003	32.931	0.001	0.001	0.000	0.000	0.000	0.000
111	H	142	GLU	-1	-0.800	-0.889	32.727	-0.166	-0.166	0.000	0.000	0.000	0.000
112	H	143	TYR	0	-0.069	-0.053	25.721	-0.015	-0.015	0.000	0.000	0.000	0.000
113	H	144	ASN	0	-0.062	-0.058	27.013	-0.010	-0.010	0.000	0.000	0.000	0.000
114	H	145	PHE	0	0.040	0.011	22.604	0.004	0.004	0.000	0.000	0.000	0.000
115	H	146	ASN	0	-0.006	0.015	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
116	H	147	SER	0	0.005	-0.020	21.930	-0.003	-0.003	0.000	0.000	0.000	0.000
117	H	148	HIS	0	-0.014	-0.006	23.654	0.023	0.023	0.000	0.000	0.000	0.000
118	H	149	LYS	1	0.931	0.979	22.329	0.132	0.132	0.000	0.000	0.000	0.000
119	H	150	VAL	0	0.013	0.017	21.421	0.013	0.013	0.000	0.000	0.000	0.000
120	H	164	ASN	0	-0.037	-0.013	27.576	-0.011	-0.011	0.000	0.000	0.000	0.000
121	H	165	PHE	0	-0.003	0.009	24.104	-0.001	-0.001	0.000	0.000	0.000	0.000
122	H	166	THR	0	-0.016	-0.020	28.395	0.000	0.000	0.000	0.000	0.000	0.000
123	H	167	ILE	0	-0.004	0.005	25.621	-0.006	-0.006	0.000	0.000	0.000	0.000
124	H	168	ARG	1	0.933	0.959	29.319	0.160	0.160	0.000	0.000	0.000	0.000
125	H	169	HIS	0	0.005	-0.004	28.179	-0.007	-0.007	0.000	0.000	0.000	0.000
126	H	170	ASN	0	0.006	-0.004	32.138	0.009	0.009	0.000	0.000	0.000	0.000
127	H	171	VAL	0	-0.009	0.004	34.180	-0.009	-0.009	0.000	0.000	0.000	0.000
128	H	172	GLU	-1	-0.819	-0.897	37.298	-0.134	-0.134	0.000	0.000	0.000	0.000
129	H	173	ASP	-1	-0.857	-0.900	38.896	-0.109	-0.109	0.000	0.000	0.000	0.000
130	H	174	GLY	0	-0.022	-0.010	39.845	0.006	0.006	0.000	0.000	0.000	0.000
131	H	175	SER	0	-0.118	-0.066	40.607	0.001	0.001	0.000	0.000	0.000	0.000
132	H	176	VAL	0	-0.040	-0.050	35.141	-0.006	-0.006	0.000	0.000	0.000	0.000
133	H	177	GLN	0	-0.014	-0.002	35.096	0.010	0.010	0.000	0.000	0.000	0.000
134	H	178	LEU	0	-0.031	-0.012	34.072	-0.008	-0.008	0.000	0.000	0.000	0.000
135	H	179	ALA	0	0.016	0.010	30.787	0.003	0.003	0.000	0.000	0.000	0.000
136	H	180	ASP	-1	-0.864	-0.916	31.145	-0.159	-0.159	0.000	0.000	0.000	0.000
137	H	181	HIS	0	-0.011	-0.022	26.292	-0.017	-0.017	0.000	0.000	0.000	0.000
138	H	182	TYR	0	0.025	0.008	29.442	0.008	0.008	0.000	0.000	0.000	0.000
139	H	183	GLN	0	0.005	-0.030	23.674	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	184	GLN	0	0.020	0.033	22.911	-0.002	-0.002	0.000	0.000	0.000	0.000
141	H	198	ASP	-1	-0.979	-0.996	23.761	-0.110	-0.110	0.000	0.000	0.000	0.000
142	H	199	HIS	0	0.008	-0.008	17.566	0.009	0.009	0.000	0.000	0.000	0.000
143	H	200	TYR	0	-0.059	-0.014	19.153	0.008	0.008	0.000	0.000	0.000	0.000
144	H	201	LEU	0	-0.001	-0.002	16.367	-0.016	-0.016	0.000	0.000	0.000	0.000
145	H	202	SER	0	-0.010	-0.007	18.005	0.029	0.029	0.000	0.000	0.000	0.000
146	H	203	THR	0	0.079	0.044	17.330	-0.047	-0.047	0.000	0.000	0.000	0.000
147	H	204	GLN	0	-0.066	-0.021	17.799	0.059	0.059	0.000	0.000	0.000	0.000
148	H	205	THR	0	0.012	0.011	17.998	-0.046	-0.046	0.000	0.000	0.000	0.000
149	H	206	ILE	0	0.012	0.011	19.936	0.049	0.049	0.000	0.000	0.000	0.000
150	H	207	LEU	0	0.003	0.012	21.312	-0.034	-0.034	0.000	0.000	0.000	0.000
151	H	208	SER	0	-0.015	-0.013	22.268	0.030	0.030	0.000	0.000	0.000	0.000
152	H	209	LYS	1	0.881	0.936	24.835	0.250	0.250	0.000	0.000	0.000	0.000
153	H	210	ASP	-1	-0.793	-0.896	23.761	-0.296	-0.296	0.000	0.000	0.000	0.000
154	H	211	LEU	0	0.009	-0.007	25.515	0.014	0.014	0.000	0.000	0.000	0.000
155	H	212	ASN	0	-0.098	-0.037	25.838	0.034	0.034	0.000	0.000	0.000	0.000
156	H	213	GLU	-1	-0.771	-0.861	26.672	-0.259	-0.259	0.000	0.000	0.000	0.000
157	H	214	LYS	1	0.926	0.966	28.957	0.151	0.151	0.000	0.000	0.000	0.000
158	H	215	ARG	1	0.802	0.876	26.255	0.257	0.257	0.000	0.000	0.000	0.000
159	H	216	ASP	-1	-0.818	-0.904	30.001	-0.230	-0.230	0.000	0.000	0.000	0.000
160	H	217	HIS	0	0.027	0.019	25.103	-0.020	-0.020	0.000	0.000	0.000	0.000
161	H	218	MET	0	-0.011	0.017	22.070	0.030	0.030	0.000	0.000	0.000	0.000
162	H	219	VAL	0	-0.002	0.003	19.933	-0.032	-0.032	0.000	0.000	0.000	0.000
163	H	220	LEU	0	-0.030	-0.014	17.900	0.046	0.046	0.000	0.000	0.000	0.000
164	H	221	LEU	0	-0.011	0.001	16.255	-0.070	-0.070	0.000	0.000	0.000	0.000
165	H	222	GLU	-1	-0.865	-0.961	14.761	-0.562	-0.562	0.000	0.000	0.000	0.000
166	H	223	TYR	0	-0.001	0.005	12.773	-0.136	-0.136	0.000	0.000	0.000	0.000
167	H	224	VAL	0	-0.011	-0.004	12.773	0.125	0.125	0.000	0.000	0.000	0.000
168	H	225	THR	0	0.037	0.021	12.590	-0.009	-0.009	0.000	0.000	0.000	0.000

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