FMO DATABASE

FMODB ID: 17K6Z

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1754578.263673
FMO2-HF: Nuclear repulsion	1688670.120643
FMO2-HF: Total energy	-65908.14303
FMO2-MP2: Total energy	-66104.039689

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.
-3.481	-1.142	-0.003	-1.02	-1.318	0.003

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 : 0.028 / q_NPA : 0.012

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	-0.006	0.010	3.802	-0.031	1.508	-0.008	-0.788	-0.744	0.004
4	H	13	PRO	0	0.042	0.022	6.309	0.361	0.361	0.000	0.000	0.000	0.000
5	H	14	ILE	0	-0.015	0.002	9.992	0.023	0.023	0.000	0.000	0.000	0.000
6	H	15	LEU	0	0.004	0.006	12.400	0.131	0.131	0.000	0.000	0.000	0.000
7	H	16	ILE	0	-0.054	-0.029	15.897	0.008	0.008	0.000	0.000	0.000	0.000
8	H	17	GLU	-1	-0.966	-0.985	18.475	-0.329	-0.329	0.000	0.000	0.000	0.000
9	H	18	LEU	0	0.012	-0.001	22.024	0.003	0.003	0.000	0.000	0.000	0.000
10	H	19	ASP	-1	-0.776	-0.870	24.755	-0.242	-0.242	0.000	0.000	0.000	0.000
11	H	20	GLY	0	-0.013	-0.016	28.241	0.001	0.001	0.000	0.000	0.000	0.000
12	H	21	ASP	-1	-0.927	-0.977	30.206	-0.153	-0.153	0.000	0.000	0.000	0.000
13	H	22	VAL	0	0.023	0.015	33.196	0.002	0.002	0.000	0.000	0.000	0.000
14	H	23	ASN	0	-0.013	-0.039	35.878	0.002	0.002	0.000	0.000	0.000	0.000
15	H	24	GLY	0	-0.016	0.004	38.741	0.006	0.006	0.000	0.000	0.000	0.000
16	H	25	HIS	0	-0.076	-0.026	37.340	0.007	0.007	0.000	0.000	0.000	0.000
17	H	26	LYS	1	0.955	0.978	35.001	0.134	0.134	0.000	0.000	0.000	0.000
18	H	27	PHE	0	-0.033	-0.038	31.781	0.004	0.004	0.000	0.000	0.000	0.000
19	H	28	PHE	0	0.030	0.019	24.667	-0.003	-0.003	0.000	0.000	0.000	0.000
20	H	29	VAL	0	-0.028	-0.015	24.258	0.008	0.008	0.000	0.000	0.000	0.000
21	H	30	ARG	1	0.962	0.994	21.886	0.351	0.351	0.000	0.000	0.000	0.000
22	H	31	GLY	0	-0.021	-0.035	19.582	0.027	0.027	0.000	0.000	0.000	0.000
23	H	32	GLU	-1	-0.924	-0.946	16.503	-0.511	-0.511	0.000	0.000	0.000	0.000
24	H	33	GLY	0	-0.002	-0.013	13.824	0.087	0.087	0.000	0.000	0.000	0.000
25	H	34	GLU	-1	-0.907	-0.936	8.461	-1.237	-1.237	0.000	0.000	0.000	0.000
26	H	35	GLY	0	-0.006	-0.018	8.121	0.435	0.435	0.000	0.000	0.000	0.000
27	H	36	ASP	-1	-0.856	-0.937	3.943	-6.090	-5.629	0.005	-0.196	-0.271	-0.001
28	H	37	ALA	0	0.043	0.003	4.305	1.090	1.219	-0.001	-0.010	-0.118	0.000
29	H	38	THR	0	-0.061	-0.009	3.352	1.414	1.624	0.001	-0.026	-0.185	0.000
30	H	39	ILE	0	-0.093	-0.044	5.840	0.523	0.523	0.000	0.000	0.000	0.000
31	H	40	GLY	0	0.058	0.042	7.633	0.263	0.263	0.000	0.000	0.000	0.000
32	H	41	LYS	1	0.896	0.960	8.692	1.066	1.066	0.000	0.000	0.000	0.000
33	H	42	LEU	0	0.022	0.005	9.433	-0.396	-0.396	0.000	0.000	0.000	0.000
34	H	43	SER	0	-0.033	-0.009	11.936	0.268	0.268	0.000	0.000	0.000	0.000
35	H	44	LEU	0	0.001	-0.003	13.308	-0.082	-0.082	0.000	0.000	0.000	0.000
36	H	45	LYS	1	0.972	0.999	16.185	0.527	0.527	0.000	0.000	0.000	0.000
37	H	46	PHE	0	0.026	0.014	18.580	-0.013	-0.013	0.000	0.000	0.000	0.000
38	H	47	ILE	0	-0.025	-0.021	22.202	0.035	0.035	0.000	0.000	0.000	0.000
39	H	48	ALA	0	0.039	0.015	25.318	-0.007	-0.007	0.000	0.000	0.000	0.000
40	H	49	THR	0	-0.105	-0.059	27.064	0.021	0.021	0.000	0.000	0.000	0.000
41	H	50	THR	0	0.029	0.019	29.629	0.009	0.009	0.000	0.000	0.000	0.000
42	H	51	GLY	0	-0.033	0.004	32.270	0.015	0.015	0.000	0.000	0.000	0.000
43	H	52	LYS	1	0.924	0.941	32.759	0.140	0.140	0.000	0.000	0.000	0.000
44	H	53	LEU	0	0.064	0.051	29.102	0.006	0.006	0.000	0.000	0.000	0.000
45	H	54	PRO	0	0.011	0.015	32.771	0.009	0.009	0.000	0.000	0.000	0.000
46	H	55	VAL	0	0.005	-0.005	31.224	0.010	0.010	0.000	0.000	0.000	0.000
47	H	56	PRO	0	-0.009	0.003	32.262	-0.008	-0.008	0.000	0.000	0.000	0.000
48	H	57	TRP	0	0.010	-0.040	25.184	-0.016	-0.016	0.000	0.000	0.000	0.000
49	H	58	PRO	0	0.046	0.013	26.920	-0.020	-0.020	0.000	0.000	0.000	0.000
50	H	59	THR	0	-0.052	-0.019	26.925	-0.012	-0.012	0.000	0.000	0.000	0.000
51	H	60	LEU	0	0.027	0.018	25.741	-0.003	-0.003	0.000	0.000	0.000	0.000
52	H	61	VAL	0	0.022	0.040	21.627	-0.026	-0.026	0.000	0.000	0.000	0.000
53	H	62	THR	0	0.017	0.010	21.605	-0.032	-0.032	0.000	0.000	0.000	0.000
54	H	63	THR	0	-0.081	-0.070	21.481	-0.021	-0.021	0.000	0.000	0.000	0.000
55	H	64	LEU	0	0.056	0.060	20.312	-0.015	-0.015	0.000	0.000	0.000	0.000
56	H	65	ALA	0	0.117	0.087	16.973	-0.065	-0.065	0.000	0.000	0.000	0.000
57	H	68	VAL	0	-0.140	-0.113	12.252	0.045	0.045	0.000	0.000	0.000	0.000
58	H	69	GLN	0	0.031	-0.002	13.214	-0.082	-0.082	0.000	0.000	0.000	0.000
59	H	70	ALA	0	-0.033	-0.016	9.991	0.053	0.053	0.000	0.000	0.000	0.000
60	H	71	PHE	0	-0.013	-0.005	6.705	-0.016	-0.016	0.000	0.000	0.000	0.000
61	H	72	SER	0	0.004	0.013	9.367	0.049	0.049	0.000	0.000	0.000	0.000
62	H	93	VAL	0	-0.004	-0.005	20.838	-0.015	-0.015	0.000	0.000	0.000	0.000
63	H	94	GLN	0	-0.046	-0.018	19.681	0.031	0.031	0.000	0.000	0.000	0.000
64	H	95	GLU	-1	-0.953	-0.978	22.397	-0.185	-0.185	0.000	0.000	0.000	0.000
65	H	96	ARG	1	0.871	0.919	21.208	0.348	0.348	0.000	0.000	0.000	0.000
66	H	97	THR	0	-0.035	-0.004	27.740	0.006	0.006	0.000	0.000	0.000	0.000
67	H	98	ILE	0	-0.033	-0.017	27.204	0.001	0.001	0.000	0.000	0.000	0.000
68	H	99	TYR	0	0.030	0.020	31.542	0.004	0.004	0.000	0.000	0.000	0.000
69	H	100	PHE	0	0.007	0.011	31.089	-0.005	-0.005	0.000	0.000	0.000	0.000
70	H	101	LYS	1	0.997	0.998	36.051	0.116	0.116	0.000	0.000	0.000	0.000
71	H	102	CYS	0	-0.091	-0.055	38.940	0.002	0.002	0.000	0.000	0.000	0.000
72	H	103	ASP	-1	-0.809	-0.924	38.515	-0.136	-0.136	0.000	0.000	0.000	0.000
73	H	104	GLY	0	0.060	0.033	38.782	0.002	0.002	0.000	0.000	0.000	0.000
74	H	105	THR	0	-0.074	-0.045	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
75	H	106	TYR	0	0.013	0.001	29.638	0.003	0.003	0.000	0.000	0.000	0.000
76	H	107	LYS	1	0.959	0.981	30.043	0.184	0.184	0.000	0.000	0.000	0.000
77	H	108	THR	0	-0.025	-0.021	26.401	0.002	0.002	0.000	0.000	0.000	0.000
78	H	109	ARG	1	0.831	0.918	26.312	0.218	0.218	0.000	0.000	0.000	0.000
79	H	110	ALA	0	0.058	0.011	21.328	-0.012	-0.012	0.000	0.000	0.000	0.000
80	H	111	GLU	-1	-0.888	-0.938	21.383	-0.239	-0.239	0.000	0.000	0.000	0.000
81	H	112	VAL	0	-0.027	-0.016	15.423	-0.044	-0.044	0.000	0.000	0.000	0.000
82	H	113	LYS	1	0.788	0.867	16.126	0.379	0.379	0.000	0.000	0.000	0.000
83	H	114	PHE	0	0.006	0.004	8.581	-0.050	-0.050	0.000	0.000	0.000	0.000
84	H	115	GLU	-1	-0.796	-0.867	13.751	-0.263	-0.263	0.000	0.000	0.000	0.000
85	H	116	GLY	0	-0.040	-0.015	13.920	0.026	0.026	0.000	0.000	0.000	0.000
86	H	117	ASP	-1	-0.903	-0.970	9.805	-0.750	-0.750	0.000	0.000	0.000	0.000
87	H	118	THR	0	-0.044	-0.002	9.209	-0.291	-0.291	0.000	0.000	0.000	0.000
88	H	119	LEU	0	0.005	-0.014	9.783	0.121	0.121	0.000	0.000	0.000	0.000
89	H	120	VAL	0	-0.008	-0.001	11.667	0.011	0.011	0.000	0.000	0.000	0.000
90	H	121	ASN	0	-0.036	-0.029	15.355	0.054	0.054	0.000	0.000	0.000	0.000
91	H	122	ARG	1	0.841	0.908	17.717	0.287	0.287	0.000	0.000	0.000	0.000
92	H	123	ILE	0	-0.009	-0.011	21.403	0.020	0.020	0.000	0.000	0.000	0.000
93	H	124	GLU	-1	-0.808	-0.865	23.915	-0.188	-0.188	0.000	0.000	0.000	0.000
94	H	125	LEU	0	-0.010	-0.023	27.730	0.003	0.003	0.000	0.000	0.000	0.000
95	H	126	LYS	1	0.899	0.951	29.693	0.175	0.175	0.000	0.000	0.000	0.000
96	H	127	GLY	0	0.061	0.022	33.407	-0.004	-0.004	0.000	0.000	0.000	0.000
97	H	128	ILE	0	-0.033	-0.006	35.328	0.006	0.006	0.000	0.000	0.000	0.000
98	H	129	ASP	-1	-0.855	-0.930	38.878	-0.114	-0.114	0.000	0.000	0.000	0.000
99	H	130	PHE	0	-0.057	-0.002	34.790	0.000	0.000	0.000	0.000	0.000	0.000
100	H	131	LYS	1	0.940	0.983	40.613	0.111	0.111	0.000	0.000	0.000	0.000
101	H	132	GLU	-1	-0.939	-0.974	42.602	-0.104	-0.104	0.000	0.000	0.000	0.000
102	H	133	ASP	-1	-0.936	-0.974	43.795	-0.098	-0.098	0.000	0.000	0.000	0.000
103	H	134	GLY	0	-0.027	0.005	41.703	0.001	0.001	0.000	0.000	0.000	0.000
104	H	135	ASN	0	0.042	0.005	37.983	0.000	0.000	0.000	0.000	0.000	0.000
105	H	136	ILE	0	0.023	0.021	34.517	-0.007	-0.007	0.000	0.000	0.000	0.000
106	H	137	LEU	0	0.023	0.003	36.722	-0.006	-0.006	0.000	0.000	0.000	0.000
107	H	138	GLY	0	0.002	0.017	38.902	0.001	0.001	0.000	0.000	0.000	0.000
108	H	139	HIS	1	0.751	0.870	34.762	0.166	0.166	0.000	0.000	0.000	0.000
109	H	140	LYS	1	0.994	1.008	37.398	0.121	0.121	0.000	0.000	0.000	0.000
110	H	141	LEU	0	-0.051	-0.014	32.779	0.002	0.002	0.000	0.000	0.000	0.000
111	H	142	GLU	-1	-0.851	-0.935	32.729	-0.162	-0.162	0.000	0.000	0.000	0.000
112	H	143	TYR	0	-0.051	-0.037	25.696	-0.016	-0.016	0.000	0.000	0.000	0.000
113	H	144	ASN	0	-0.063	-0.042	27.009	-0.011	-0.011	0.000	0.000	0.000	0.000
114	H	145	PHE	0	0.027	0.007	22.692	0.002	0.002	0.000	0.000	0.000	0.000
115	H	146	ASN	0	0.004	0.017	25.198	-0.009	-0.009	0.000	0.000	0.000	0.000
116	H	147	SER	0	0.005	-0.012	22.230	-0.001	-0.001	0.000	0.000	0.000	0.000
117	H	148	HIS	0	0.008	0.006	23.644	0.024	0.024	0.000	0.000	0.000	0.000
118	H	149	LYS	1	0.937	0.978	22.494	0.123	0.123	0.000	0.000	0.000	0.000
119	H	150	VAL	0	0.002	0.014	21.512	0.014	0.014	0.000	0.000	0.000	0.000
120	H	164	ASN	0	-0.021	-0.027	27.500	-0.011	-0.011	0.000	0.000	0.000	0.000
121	H	165	PHE	0	-0.027	0.002	24.542	-0.001	-0.001	0.000	0.000	0.000	0.000
122	H	166	THR	0	-0.012	-0.003	28.394	0.000	0.000	0.000	0.000	0.000	0.000
123	H	167	ILE	0	0.004	0.008	25.267	-0.007	-0.007	0.000	0.000	0.000	0.000
124	H	168	ARG	1	0.924	0.956	29.317	0.154	0.154	0.000	0.000	0.000	0.000
125	H	169	HIS	0	0.018	0.005	28.302	-0.007	-0.007	0.000	0.000	0.000	0.000
126	H	170	ASN	0	0.045	0.020	32.133	0.005	0.005	0.000	0.000	0.000	0.000
127	H	171	VAL	0	-0.008	0.006	34.178	-0.009	-0.009	0.000	0.000	0.000	0.000
128	H	172	GLU	-1	-0.877	-0.946	37.191	-0.136	-0.136	0.000	0.000	0.000	0.000
129	H	173	ASP	-1	-0.900	-0.933	38.894	-0.107	-0.107	0.000	0.000	0.000	0.000
130	H	174	GLY	0	-0.016	-0.006	39.844	0.006	0.006	0.000	0.000	0.000	0.000
131	H	175	SER	0	-0.114	-0.050	40.606	0.001	0.001	0.000	0.000	0.000	0.000
132	H	176	VAL	0	-0.036	-0.048	35.143	-0.006	-0.006	0.000	0.000	0.000	0.000
133	H	177	GLN	0	-0.027	-0.014	34.753	0.010	0.010	0.000	0.000	0.000	0.000
134	H	178	LEU	0	-0.036	-0.017	34.066	-0.007	-0.007	0.000	0.000	0.000	0.000
135	H	179	ALA	0	0.018	0.023	30.813	0.003	0.003	0.000	0.000	0.000	0.000
136	H	180	ASP	-1	-0.880	-0.935	31.144	-0.155	-0.155	0.000	0.000	0.000	0.000
137	H	181	HIS	0	-0.035	-0.034	26.347	-0.017	-0.017	0.000	0.000	0.000	0.000
138	H	182	TYR	0	0.028	0.011	29.441	0.008	0.008	0.000	0.000	0.000	0.000
139	H	183	GLN	0	0.014	-0.010	23.664	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	184	GLN	0	0.026	0.038	22.893	-0.004	-0.004	0.000	0.000	0.000	0.000
141	H	198	ASP	-1	-0.982	-0.997	23.601	-0.108	-0.108	0.000	0.000	0.000	0.000
142	H	199	HIS	0	0.009	-0.011	17.613	0.009	0.009	0.000	0.000	0.000	0.000
143	H	200	TYR	0	-0.055	-0.009	19.054	0.006	0.006	0.000	0.000	0.000	0.000
144	H	201	LEU	0	0.019	0.008	16.536	-0.012	-0.012	0.000	0.000	0.000	0.000
145	H	202	SER	0	-0.009	-0.009	18.009	0.034	0.034	0.000	0.000	0.000	0.000
146	H	203	THR	0	0.055	0.033	17.330	-0.063	-0.063	0.000	0.000	0.000	0.000
147	H	204	GLN	0	-0.087	-0.039	17.797	0.055	0.055	0.000	0.000	0.000	0.000
148	H	205	THR	0	0.032	0.020	17.997	-0.046	-0.046	0.000	0.000	0.000	0.000
149	H	206	ILE	0	0.016	0.012	19.934	0.048	0.048	0.000	0.000	0.000	0.000
150	H	207	LEU	0	0.000	0.003	21.310	-0.034	-0.034	0.000	0.000	0.000	0.000
151	H	208	SER	0	-0.016	-0.011	22.283	0.030	0.030	0.000	0.000	0.000	0.000
152	H	209	LYS	1	0.835	0.907	24.832	0.252	0.252	0.000	0.000	0.000	0.000
153	H	210	ASP	-1	-0.826	-0.914	23.741	-0.283	-0.283	0.000	0.000	0.000	0.000
154	H	211	LEU	0	-0.009	-0.017	25.513	0.015	0.015	0.000	0.000	0.000	0.000
155	H	212	ASN	0	-0.097	-0.041	26.227	0.031	0.031	0.000	0.000	0.000	0.000
156	H	213	GLU	-1	-0.818	-0.918	26.363	-0.273	-0.273	0.000	0.000	0.000	0.000
157	H	214	LYS	1	0.914	0.947	28.957	0.150	0.150	0.000	0.000	0.000	0.000
158	H	215	ARG	1	0.874	0.954	26.596	0.259	0.259	0.000	0.000	0.000	0.000
159	H	216	ASP	-1	-0.843	-0.908	30.001	-0.238	-0.238	0.000	0.000	0.000	0.000
160	H	217	HIS	0	0.047	0.036	24.708	-0.019	-0.019	0.000	0.000	0.000	0.000
161	H	218	MET	0	-0.011	0.011	21.971	0.030	0.030	0.000	0.000	0.000	0.000
162	H	219	VAL	0	-0.010	0.008	19.969	-0.035	-0.035	0.000	0.000	0.000	0.000
163	H	220	LEU	0	-0.028	-0.014	17.935	0.046	0.046	0.000	0.000	0.000	0.000
164	H	221	LEU	0	-0.012	-0.004	16.248	-0.070	-0.070	0.000	0.000	0.000	0.000
165	H	222	GLU	-1	-0.872	-0.962	15.032	-0.539	-0.539	0.000	0.000	0.000	0.000
166	H	223	TYR	0	-0.017	-0.007	12.618	-0.127	-0.127	0.000	0.000	0.000	0.000
167	H	224	VAL	0	-0.015	-0.012	12.857	0.119	0.119	0.000	0.000	0.000	0.000
168	H	225	THR	0	0.026	0.013	12.590	-0.013	-0.013	0.000	0.000	0.000	0.000

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