FMO DATABASE

FMODB ID: 9G782

Calculation Name: 1Z7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z7C

Chain ID: A

ChEMBL ID:

UniProt ID: P0DML2

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1880391.334439
FMO2-HF: Nuclear repulsion	1808706.38791
FMO2-HF: Total energy	-71684.946529
FMO2-MP2: Total energy	-71891.238343

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-1.606	2.538	0.347	-1.92	-2.571	-0.002

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

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	4	VAL	0	0.000	-0.008	2.893	2.764	5.924	0.310	-1.691	-1.780	-0.004
4	A	5	PRO	0	0.044	0.013	3.784	-0.605	-0.269	0.001	-0.045	-0.291	0.000
5	A	6	LEU	0	0.062	0.026	6.766	-0.696	-0.696	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.055	0.032	9.946	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.996	1.018	3.084	-1.992	-1.344	0.036	-0.184	-0.500	0.002
8	A	9	LEU	0	0.003	0.003	8.712	-0.263	-0.263	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.039	0.005	11.153	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.948	-0.971	12.506	0.450	0.450	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.050	-0.032	12.327	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.023	0.011	14.247	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.007	-0.004	16.861	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.001	0.014	17.031	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.028	-0.015	17.682	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.006	-0.019	20.283	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.031	0.001	22.329	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.911	0.950	19.789	0.129	0.129	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.002	0.002	24.393	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.037	-0.033	26.332	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.049	-0.032	27.648	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.034	0.040	28.508	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.012	0.025	30.387	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.065	-0.033	31.311	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.818	-0.912	32.094	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.015	-0.047	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.054	-0.039	36.266	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.049	-0.032	37.413	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.790	-0.868	38.097	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.021	-0.009	40.435	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.830	-0.877	42.283	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.962	-0.982	43.343	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.098	-0.044	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.062	-0.045	44.351	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.089	-0.020	46.322	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.039	0.034	48.946	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.966	0.959	51.671	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.945	-0.973	52.773	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.008	0.002	51.743	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.948	0.977	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.028	-0.026	43.775	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.014	0.033	47.539	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.053	-0.030	43.175	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.020	-0.012	47.269	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.053	-0.038	46.061	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.815	-0.887	41.718	0.025	0.025	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.024	-0.013	45.198	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.002	0.009	42.057	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.037	-0.026	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.018	-0.014	45.004	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.061	0.013	39.770	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	CYS	0	0.005	-0.027	37.180	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.032	-0.039	32.748	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.039	-0.031	33.276	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.808	-0.869	34.784	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.059	-0.030	36.317	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.048	-0.025	33.123	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.029	0.018	34.417	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.007	0.005	31.734	0.003	0.003	0.000	0.000	0.000	0.000
60	A	71	SER	0	0.025	0.018	22.657	0.000	0.000	0.000	0.000	0.000	0.000
61	A	72	ASN	0	-0.058	-0.031	22.190	0.020	0.020	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.088	0.045	20.365	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.841	-0.912	23.254	0.058	0.058	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.002	-0.012	24.730	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.055	0.033	18.897	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.918	0.961	23.152	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.017	-0.021	25.655	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.010	-0.003	23.907	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.002	0.007	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.029	-0.019	25.101	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.017	-0.001	28.397	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.021	0.046	24.018	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.927	-0.966	26.372	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.148	-0.081	28.745	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.001	-0.045	30.208	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.008	0.020	25.682	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.949	-0.985	29.780	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	89	PRO	0	-0.052	-0.032	33.125	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	90	VAL	0	0.031	0.001	29.701	0.003	0.003	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.956	1.012	32.377	0.102	0.102	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.058	-0.031	33.493	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.053	0.056	32.629	0.006	0.006	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.871	0.915	35.217	0.070	0.070	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.109	-0.062	38.016	0.003	0.003	0.000	0.000	0.000	0.000
85	A	96	MET	0	-0.007	0.001	39.011	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.012	-0.007	38.961	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.028	0.002	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	ASN	0	0.010	0.014	45.462	0.004	0.004	0.000	0.000	0.000	0.000
89	A	100	ASN	0	-0.079	-0.057	48.993	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.039	0.031	41.814	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	VAL	0	-0.003	-0.009	42.867	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	TYR	0	-0.019	-0.021	33.615	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.833	-0.906	38.148	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.130	-0.085	36.117	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.039	-0.019	34.626	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.939	-0.971	28.228	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.048	-0.054	28.440	0.009	0.009	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.841	-0.891	28.676	-0.111	-0.111	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.854	-0.892	26.707	-0.145	-0.145	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.005	-0.050	25.948	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	HIS	0	0.028	0.013	25.365	0.017	0.017	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.017	0.020	21.682	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.011	-0.005	22.267	0.006	0.006	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.893	0.942	22.659	0.176	0.176	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.859	-0.905	17.727	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.032	0.003	18.528	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.903	-0.956	19.740	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.910	-0.949	15.320	-0.402	-0.402	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.081	0.035	15.194	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	ILE	0	-0.040	-0.026	15.846	0.077	0.077	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.013	-0.028	18.216	0.017	0.017	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.063	-0.025	11.838	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.035	-0.030	13.527	0.076	0.076	0.000	0.000	0.000	0.000
114	A	125	MET	0	-0.061	-0.031	15.396	0.066	0.066	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.013	0.019	16.761	0.029	0.029	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.833	0.911	6.826	-0.929	-0.929	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.060	-0.031	14.580	0.099	0.099	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.991	-0.975	17.485	0.123	0.123	0.000	0.000	0.000	0.000
119	A	137	GLN	0	0.028	-0.013	30.682	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	ILE	0	-0.006	-0.002	34.245	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	139	LEU	0	0.018	0.026	37.388	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.927	0.973	31.286	0.041	0.041	0.000	0.000	0.000	0.000
123	A	141	GLN	0	0.003	-0.004	35.634	0.005	0.005	0.000	0.000	0.000	0.000
124	A	142	THR	0	-0.008	-0.016	35.305	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	143	TYR	0	0.038	0.024	34.708	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.048	-0.030	38.288	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.920	0.964	38.303	0.065	0.065	0.000	0.000	0.000	0.000
128	A	146	PHE	0	0.070	0.019	36.119	0.004	0.004	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.910	-0.957	41.497	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	148	THR	0	-0.024	-0.081	44.245	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	149	ASN	0	0.142	0.122	45.317	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	SER	0	-0.123	-0.079	47.284	0.001	0.001	0.000	0.000	0.000	0.000
133	A	151	HIS	0	-0.004	-0.016	50.570	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	ASN	0	-0.026	-0.025	52.478	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	HIS	0	0.009	0.038	48.678	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.848	-0.937	51.509	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.022	0.003	48.270	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.041	0.036	46.997	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.061	0.017	46.578	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.893	0.967	43.879	0.035	0.035	0.000	0.000	0.000	0.000
141	A	159	ASN	0	0.001	-0.008	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	TYR	0	-0.030	-0.053	41.766	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	GLY	0	0.014	0.016	42.104	0.002	0.002	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.028	-0.012	38.848	0.003	0.003	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.008	0.001	36.996	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	TYR	0	-0.038	-0.040	37.239	0.003	0.003	0.000	0.000	0.000	0.000
147	A	166	PHE	0	0.005	0.011	29.989	0.004	0.004	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.924	0.956	32.605	0.002	0.002	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.835	0.903	32.900	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	169	ASP	-1	-0.700	-0.835	31.505	0.013	0.013	0.000	0.000	0.000	0.000
151	A	170	MET	0	-0.056	-0.019	28.132	0.005	0.005	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.884	-0.923	28.024	0.067	0.067	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.907	0.953	29.011	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	173	VAL	0	0.012	0.000	24.240	0.017	0.017	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.801	-0.895	24.078	0.089	0.089	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.040	-0.024	24.474	0.033	0.033	0.000	0.000	0.000	0.000
157	A	176	PHE	0	-0.057	-0.042	25.810	0.026	0.026	0.000	0.000	0.000	0.000
158	A	177	LEU	0	0.023	0.000	19.757	0.030	0.030	0.000	0.000	0.000	0.000
159	A	178	ARG	1	0.949	0.990	20.972	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	179	MET	0	-0.067	-0.046	22.322	0.036	0.036	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.010	-0.020	19.316	0.032	0.032	0.000	0.000	0.000	0.000
162	A	181	GLN	0	0.058	0.050	16.040	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	189	CYS	0	-0.134	-0.048	18.366	0.012	0.012	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.938	0.972	20.365	-0.230	-0.230	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.037	-0.021	17.034	0.009	0.009	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.056	-0.020	13.367	0.149	0.149	0.000	0.000	0.000	0.000
167	A	186	GLU	-1	-0.902	-0.957	15.961	0.499	0.499	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.034	-0.016	16.340	0.083	0.083	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.020	-0.015	16.766	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)