FMO DATABASE

FMODB ID: LZQZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1188597.36382
FMO2-HF: Nuclear repulsion	1130630.286903
FMO2-HF: Total energy	-57967.076917
FMO2-MP2: Total energy	-58132.464233

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.
0.63	2.846	-0.017	-1.111	-1.088	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 : -0.002 / q_NPA : -0.003

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	-0.015	-0.016	3.870	-0.246	1.970	-0.017	-1.111	-1.088	0.004
4	A	8	VAL	0	-0.037	-0.023	6.000	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.940	-0.968	9.524	-0.204	-0.204	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.016	0.018	12.208	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.003	-0.005	12.828	0.065	0.065	0.000	0.000	0.000	0.000
8	A	12	GLN	0	0.031	-0.013	14.603	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.842	-0.907	17.183	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	14	GLY	0	-0.022	-0.013	15.281	0.020	0.020	0.000	0.000	0.000	0.000
11	A	15	MET	0	0.007	0.018	16.242	0.005	0.005	0.000	0.000	0.000	0.000
12	A	16	HIS	0	0.057	0.006	19.185	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.011	0.016	17.247	0.009	0.009	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.030	-0.022	16.659	0.013	0.013	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.015	-0.005	19.297	0.002	0.002	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.050	0.035	22.221	0.004	0.004	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.887	0.935	17.866	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.068	-0.023	21.925	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.001	0.011	24.592	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.030	-0.022	26.902	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.028	-0.006	27.990	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.921	-0.971	24.271	0.023	0.023	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.057	-0.011	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.033	-0.040	27.159	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.010	-0.007	25.530	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.020	-0.003	27.551	0.007	0.007	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.004	-0.010	26.660	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.020	-0.012	28.133	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	TYR	0	0.045	0.031	25.251	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.027	-0.032	28.837	0.001	0.001	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.019	-0.002	30.769	0.005	0.005	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.006	0.007	32.897	0.004	0.004	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.002	-0.003	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.003	-0.003	30.769	0.002	0.002	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.059	-0.015	30.878	0.004	0.004	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.737	-0.860	33.278	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.005	-0.033	35.660	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.037	-0.005	38.095	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.012	-0.006	33.998	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.078	0.044	33.155	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.041	-0.019	35.010	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.897	0.961	32.478	0.014	0.014	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.015	0.014	30.430	0.010	0.010	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.002	0.016	33.475	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.012	-0.017	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.041	0.020	29.472	0.006	0.006	0.000	0.000	0.000	0.000
47	A	51	PRO	0	0.040	0.019	24.175	0.006	0.006	0.000	0.000	0.000	0.000
48	A	52	VAL	0	-0.019	-0.022	26.499	0.007	0.007	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.025	0.039	21.190	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.018	-0.035	24.408	0.009	0.009	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.026	0.007	24.380	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.066	0.048	22.695	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.022	-0.011	24.544	0.016	0.016	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.031	-0.003	24.599	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	59	HIS	0	-0.016	-0.012	24.448	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.853	0.920	22.109	0.176	0.176	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.867	-0.926	18.388	-0.199	-0.199	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.003	-0.006	17.043	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.016	0.001	18.997	0.032	0.032	0.000	0.000	0.000	0.000
60	A	64	HIS	0	-0.037	-0.056	20.434	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	65	TRP	0	0.008	0.028	18.472	0.036	0.036	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.039	-0.014	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	67	MET	0	-0.036	-0.011	25.589	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.007	0.012	27.706	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.014	-0.004	30.288	0.004	0.004	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.860	0.951	33.522	0.034	0.034	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.016	0.003	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.007	-0.007	39.662	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.012	-0.004	43.291	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.027	-0.029	44.587	0.001	0.001	0.000	0.000	0.000	0.000
71	A	75	GLN	0	0.016	0.011	41.035	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.004	-0.034	37.217	0.003	0.003	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.005	-0.001	34.648	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.023	0.026	30.099	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	PHE	0	0.018	0.015	24.718	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.681	-0.856	25.682	-0.165	-0.165	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.025	0.023	21.915	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.046	-0.020	24.633	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.076	0.073	26.660	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.786	0.886	29.685	0.139	0.139	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.025	0.020	29.252	0.005	0.005	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.016	-0.026	27.307	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.070	0.029	29.228	0.005	0.005	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.892	-0.960	30.893	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.077	-0.034	32.125	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.037	-0.037	26.182	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.001	0.014	33.007	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.012	-0.004	35.924	0.005	0.005	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.003	0.004	34.130	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.008	-0.008	31.146	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.003	-0.017	35.639	0.005	0.005	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.024	0.000	39.057	0.004	0.004	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.032	-0.015	36.234	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.041	0.002	37.046	0.003	0.003	0.000	0.000	0.000	0.000
95	A	99	PRO	0	-0.004	-0.010	40.758	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	MET	0	0.019	0.000	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.001	0.026	46.939	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.071	-0.039	42.564	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	THR	0	0.025	0.012	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.026	0.009	35.199	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.005	-0.002	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.029	0.011	32.642	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.013	-0.009	31.668	0.004	0.004	0.000	0.000	0.000	0.000
104	A	108	PRO	0	0.007	0.003	32.397	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.069	-0.037	27.657	0.005	0.005	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.017	-0.007	28.800	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.032	-0.001	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.045	-0.010	22.399	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.037	0.019	17.166	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.024	-0.012	20.519	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.085	0.033	19.966	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.018	0.020	23.045	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.003	0.003	19.381	0.006	0.006	0.000	0.000	0.000	0.000
114	A	118	CYS	0	-0.002	0.001	20.638	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.001	0.005	21.859	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	TYR	0	-0.063	-0.051	21.227	0.025	0.025	0.000	0.000	0.000	0.000
117	A	121	TRP	0	0.006	-0.012	17.232	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.003	-0.005	21.788	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.013	0.003	24.083	0.012	0.012	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.029	-0.016	22.828	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.050	0.010	19.330	0.005	0.005	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.009	0.014	21.338	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.026	-0.019	23.608	0.012	0.012	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.819	0.884	19.747	0.390	0.390	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.031	0.015	21.493	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.097	-0.046	22.748	0.021	0.021	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.021	-0.016	25.904	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.016	0.009	22.308	0.010	0.010	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.038	-0.036	21.304	0.012	0.012	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.103	-0.035	24.384	0.022	0.022	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.065	0.019	27.845	0.004	0.004	0.000	0.000	0.000	0.000
132	A	136	HIS	0	0.043	0.023	26.871	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.039	-0.014	27.725	0.013	0.013	0.000	0.000	0.000	0.000
134	A	138	PRO	0	-0.011	0.018	23.571	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.027	0.013	18.817	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.026	-0.005	16.243	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.049	0.016	17.307	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.023	0.013	10.293	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.006	0.009	12.977	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	144	VAL	0	0.041	0.024	14.618	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.049	0.035	14.205	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.016	0.020	7.650	-0.092	-0.092	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.039	-0.026	11.803	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.057	0.021	14.249	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.036	-0.030	9.236	0.016	0.016	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.060	-0.033	9.434	-0.166	-0.166	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.822	-0.883	11.488	-0.399	-0.399	0.000	0.000	0.000	0.000
148	A	152	MET	0	-0.010	-0.008	14.470	0.067	0.067	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.783	0.875	7.325	2.002	2.002	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.041	-0.015	11.750	0.020	0.020	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.812	-0.879	14.257	-0.341	-0.341	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.082	-0.027	15.090	0.064	0.064	0.000	0.000	0.000	0.000

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