FMO DATABASE

FMODB ID: M38NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1881824.262599
FMO2-HF: Nuclear repulsion	1810137.224622
FMO2-HF: Total energy	-71687.037977
FMO2-MP2: Total energy	-71893.136148

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.
0.432	4.544	0.45	-1.932	-2.63	-0.001

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 : 0.022 / q_NPA : 0.010

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	0.003	0.003	2.971	3.333	6.670	0.439	-1.769	-2.008	-0.002
4	A	5	PRO	0	0.039	0.019	3.823	-0.499	-0.179	0.001	-0.043	-0.277	0.000
5	A	6	LEU	0	0.057	0.024	6.772	-0.672	-0.672	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.068	0.038	10.023	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.990	1.006	3.394	-0.706	-0.251	0.010	-0.120	-0.345	0.001
8	A	9	LEU	0	0.002	0.012	8.840	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.047	0.006	11.123	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.935	-0.970	12.519	0.290	0.290	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.075	-0.050	12.240	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.015	0.008	14.177	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.003	-0.001	16.801	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.011	0.006	17.004	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.023	0.017	17.645	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.007	-0.023	20.196	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.037	-0.011	22.267	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.903	0.945	19.815	0.134	0.134	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.015	0.003	24.299	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	HIS	0	-0.037	-0.033	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.063	-0.048	27.570	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.037	0.040	28.509	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.008	0.011	30.289	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.062	-0.030	31.197	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.805	-0.897	31.949	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.001	-0.024	33.718	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.070	-0.059	36.166	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.027	-0.029	37.105	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.792	-0.840	37.978	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.001	0.003	40.327	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.758	-0.820	42.192	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.905	-0.962	43.456	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.078	-0.035	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.090	-0.073	44.095	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.070	-0.009	46.281	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.027	0.032	48.854	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.974	0.956	51.589	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.952	-0.975	52.701	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.012	0.004	51.549	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.808	0.903	45.423	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.044	-0.042	43.829	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.010	0.023	47.474	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.060	-0.038	43.180	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.036	-0.019	47.094	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.025	-0.017	46.011	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.821	-0.876	41.923	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.023	-0.019	45.347	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.037	-0.020	41.835	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.031	-0.027	45.952	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.012	-0.010	44.980	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.054	0.015	39.647	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	0.003	-0.013	37.176	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.036	-0.031	32.303	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.028	-0.055	33.137	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.808	-0.878	34.744	0.030	0.030	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.070	-0.037	36.247	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.024	-0.009	33.026	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.044	0.018	34.404	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.007	0.005	32.028	0.003	0.003	0.000	0.000	0.000	0.000
60	A	71	SER	0	0.030	0.018	22.555	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	72	ASN	0	-0.035	-0.037	22.157	0.029	0.029	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.099	0.057	20.303	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	GLU	-1	-0.827	-0.871	23.273	0.072	0.072	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.009	-0.010	24.831	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.061	0.034	18.648	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.873	0.908	23.141	-0.096	-0.096	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.014	-0.022	25.634	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.005	-0.008	23.838	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.017	0.003	22.191	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.035	-0.020	25.046	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.000	0.000	28.372	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.034	0.036	24.126	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.847	-0.926	26.663	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.124	-0.062	28.659	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.017	-0.042	30.081	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.036	0.005	25.573	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.804	-0.882	29.669	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	89	PRO	0	-0.019	-0.018	33.007	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	90	VAL	0	0.046	0.024	29.188	0.000	0.000	0.000	0.000	0.000	0.000
80	A	91	ARG	1	0.870	0.945	32.077	0.074	0.074	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.038	-0.023	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.043	0.054	32.843	0.004	0.004	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.857	0.872	34.994	0.063	0.063	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.104	-0.058	37.886	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	MET	0	-0.010	0.004	38.719	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.009	0.002	38.611	0.003	0.003	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.041	-0.001	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	ASN	0	0.011	0.010	45.394	0.003	0.003	0.000	0.000	0.000	0.000
89	A	100	ASN	0	-0.076	-0.053	48.885	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.050	0.036	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	102	VAL	0	-0.012	-0.015	42.821	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	TYR	0	-0.001	-0.008	33.611	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.826	-0.888	37.994	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.134	-0.078	36.009	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.051	-0.041	34.534	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.938	-0.974	27.772	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.043	-0.056	28.147	0.008	0.008	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.850	-0.914	28.529	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.889	-0.911	26.513	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	111	TYR	0	0.012	-0.031	25.818	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	HIS	0	0.031	0.015	25.205	0.015	0.015	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.030	0.015	21.638	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.010	-0.002	22.153	0.006	0.006	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.846	0.894	22.333	0.125	0.125	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.864	-0.908	17.605	-0.217	-0.217	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.015	0.004	18.420	0.009	0.009	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.815	-0.890	19.658	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.901	-0.933	15.062	-0.267	-0.267	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.081	0.038	15.110	0.011	0.011	0.000	0.000	0.000	0.000
110	A	121	ILE	0	-0.032	-0.025	15.788	0.074	0.074	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.044	-0.041	18.176	0.026	0.026	0.000	0.000	0.000	0.000
112	A	123	THR	0	-0.074	-0.048	11.953	0.027	0.027	0.000	0.000	0.000	0.000
113	A	124	LEU	0	-0.039	-0.030	13.750	0.090	0.090	0.000	0.000	0.000	0.000
114	A	125	MET	0	-0.061	-0.030	15.379	0.059	0.059	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.014	0.020	16.743	0.024	0.024	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.815	0.897	7.145	-1.043	-1.043	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.040	-0.020	14.603	0.088	0.088	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.985	-0.973	17.409	0.223	0.223	0.000	0.000	0.000	0.000
119	A	137	GLN	0	0.050	0.020	30.213	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	ILE	0	-0.023	-0.029	34.212	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	139	LEU	0	0.004	0.013	37.364	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.851	0.929	30.785	0.010	0.010	0.000	0.000	0.000	0.000
123	A	141	GLN	0	0.020	0.011	35.567	0.004	0.004	0.000	0.000	0.000	0.000
124	A	142	THR	0	0.001	-0.005	35.233	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	143	TYR	0	0.011	-0.010	34.484	0.002	0.002	0.000	0.000	0.000	0.000
126	A	144	SER	0	-0.049	-0.026	38.200	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	145	LYS	1	0.842	0.916	37.710	0.047	0.047	0.000	0.000	0.000	0.000
128	A	146	PHE	0	0.066	0.008	35.993	0.003	0.003	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.888	-0.934	41.384	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	148	THR	0	-0.045	-0.093	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	149	ASN	0	0.177	0.157	45.184	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	SER	0	-0.065	-0.058	46.943	0.001	0.001	0.000	0.000	0.000	0.000
133	A	151	HIS	0	-0.018	-0.031	50.301	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	ASN	0	-0.029	-0.020	52.231	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	HIS	0	0.011	0.036	48.488	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.802	-0.915	51.392	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.022	0.009	48.079	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	LEU	0	0.016	0.021	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.045	0.011	46.480	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	LYS	1	0.821	0.912	43.970	0.027	0.027	0.000	0.000	0.000	0.000
141	A	159	ASN	0	-0.003	-0.009	42.523	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	TYR	0	-0.011	-0.025	41.671	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	GLY	0	0.008	0.013	42.021	0.002	0.002	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.024	-0.008	39.032	0.003	0.003	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.013	0.004	37.339	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	TYR	0	-0.050	-0.052	37.159	0.002	0.002	0.000	0.000	0.000	0.000
147	A	166	PHE	0	0.011	0.016	29.921	0.004	0.004	0.000	0.000	0.000	0.000
148	A	167	ARG	1	0.934	0.962	32.533	0.008	0.008	0.000	0.000	0.000	0.000
149	A	168	LYS	1	0.825	0.904	32.842	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	169	ASP	-1	-0.701	-0.793	31.433	0.017	0.017	0.000	0.000	0.000	0.000
151	A	170	MET	0	-0.076	-0.026	28.173	0.006	0.006	0.000	0.000	0.000	0.000
152	A	171	ASP	-1	-0.881	-0.922	27.974	0.052	0.052	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.857	0.935	28.980	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	173	VAL	0	0.006	0.000	24.176	0.015	0.015	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.757	-0.845	24.133	0.065	0.065	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.009	-0.008	24.458	0.025	0.025	0.000	0.000	0.000	0.000
157	A	176	PHE	0	-0.054	-0.038	25.778	0.021	0.021	0.000	0.000	0.000	0.000
158	A	177	LEU	0	0.012	-0.006	19.904	0.028	0.028	0.000	0.000	0.000	0.000
159	A	178	ARG	1	0.879	0.925	20.980	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	179	MET	0	-0.060	-0.031	22.352	0.031	0.031	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.014	-0.021	19.495	0.027	0.027	0.000	0.000	0.000	0.000
162	A	181	GLN	0	0.058	0.047	15.909	0.008	0.008	0.000	0.000	0.000	0.000
163	A	189	CYS	0	-0.122	-0.044	18.399	0.008	0.008	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.891	0.943	20.427	-0.203	-0.203	0.000	0.000	0.000	0.000
165	A	184	SER	0	-0.017	-0.005	16.899	0.012	0.012	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.032	-0.012	13.530	0.139	0.139	0.000	0.000	0.000	0.000
167	A	186	GLU	-1	-0.921	-0.941	16.010	0.383	0.383	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.009	-0.007	16.546	0.051	0.051	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.042	-0.043	17.070	-0.026	-0.026	0.000	0.000	0.000	0.000

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