FMO DATABASE

FMODB ID: N35QQ

Calculation Name: 1Z7C-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1899554.310527
FMO2-HF: Nuclear repulsion	1827356.108023
FMO2-HF: Total energy	-72198.202504
FMO2-MP2: Total energy	-72406.188225

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:1:ACE )

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

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.
1.898	2.569	-0.009	-0.281	-0.382	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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].
3	A	3	THR	0	0.039	0.037	3.850	1.290	1.961	-0.009	-0.281	-0.382
4	A	4	VAL	0	0.001	-0.009	7.035	-0.099	-0.099	0.000	0.000	0.000
5	A	5	PRO	0	0.046	0.014	10.183	0.103	0.103	0.000	0.000	0.000
6	A	6	LEU	0	0.062	0.026	12.746	0.031	0.031	0.000	0.000	0.000
7	A	7	SER	0	0.053	0.031	16.172	0.010	0.010	0.000	0.000	0.000
8	A	8	ARG	1	0.997	1.019	9.327	0.773	0.773	0.000	0.000	0.000
9	A	9	LEU	0	0.003	0.003	13.826	0.021	0.021	0.000	0.000	0.000
10	A	10	PHE	0	0.038	0.004	17.021	0.029	0.029	0.000	0.000	0.000
11	A	11	ASP	-1	-0.949	-0.972	18.821	-0.213	-0.213	0.000	0.000	0.000
12	A	12	HIS	0	-0.049	-0.031	17.774	0.003	0.003	0.000	0.000	0.000
13	A	13	ALA	0	0.023	0.011	19.866	0.022	0.022	0.000	0.000	0.000
14	A	14	MET	0	-0.009	-0.005	22.393	0.018	0.018	0.000	0.000	0.000
15	A	15	LEU	0	0.000	0.015	22.521	0.012	0.012	0.000	0.000	0.000
16	A	16	GLN	0	-0.027	-0.014	21.944	0.016	0.016	0.000	0.000	0.000
17	A	17	ALA	0	-0.006	-0.019	25.424	0.010	0.010	0.000	0.000	0.000
18	A	18	HIS	0	-0.032	0.001	28.028	0.008	0.008	0.000	0.000	0.000
19	A	19	ARG	1	0.912	0.951	24.376	0.089	0.089	0.000	0.000	0.000
20	A	20	ALA	0	0.003	0.002	29.497	0.006	0.006	0.000	0.000	0.000
21	A	21	HIS	0	-0.040	-0.035	31.292	0.010	0.010	0.000	0.000	0.000
22	A	22	GLN	0	-0.049	-0.033	33.025	0.001	0.001	0.000	0.000	0.000
23	A	23	LEU	0	0.036	0.041	32.798	0.004	0.004	0.000	0.000	0.000
24	A	24	ALA	0	-0.013	0.025	35.204	0.004	0.004	0.000	0.000	0.000
25	A	25	ILE	0	-0.069	-0.035	36.939	0.004	0.004	0.000	0.000	0.000
26	A	26	ASP	-1	-0.815	-0.910	37.143	-0.043	-0.043	0.000	0.000	0.000
27	A	27	THR	0	-0.012	-0.045	38.376	0.003	0.003	0.000	0.000	0.000
28	A	28	TYR	0	-0.060	-0.043	40.939	0.002	0.002	0.000	0.000	0.000
29	A	29	GLN	0	-0.049	-0.032	42.740	0.001	0.001	0.000	0.000	0.000
30	A	30	GLU	-1	-0.787	-0.867	42.571	-0.026	-0.026	0.000	0.000	0.000
31	A	31	PHE	0	-0.013	-0.006	45.129	0.002	0.002	0.000	0.000	0.000
32	A	32	GLU	-1	-0.831	-0.878	46.987	-0.026	-0.026	0.000	0.000	0.000
33	A	33	GLU	-1	-0.962	-0.982	48.436	-0.025	-0.025	0.000	0.000	0.000
34	A	34	THR	0	-0.095	-0.043	48.299	0.001	0.001	0.000	0.000	0.000
35	A	35	TYR	0	-0.049	-0.043	48.486	0.001	0.001	0.000	0.000	0.000
36	A	36	ILE	0	-0.091	-0.021	51.218	0.001	0.001	0.000	0.000	0.000
37	A	37	PRO	0	0.038	0.034	53.780	-0.001	-0.001	0.000	0.000	0.000
38	A	38	LYS	1	0.964	0.958	56.761	0.018	0.018	0.000	0.000	0.000
39	A	39	ASP	-1	-0.940	-0.971	58.104	-0.017	-0.017	0.000	0.000	0.000
40	A	40	GLN	0	0.014	0.006	56.700	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.952	0.977	52.003	0.025	0.025	0.000	0.000	0.000
42	A	42	TYR	0	-0.018	-0.024	49.299	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.037	0.040	52.895	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.066	-0.036	48.564	0.001	0.001	0.000	0.000	0.000
45	A	45	LEU	0	-0.059	-0.022	52.431	0.000	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.068	-0.029	49.058	-0.003	-0.003	0.000	0.000	0.000
47	A	47	ASP	-1	-0.830	-0.904	53.945	-0.019	-0.019	0.000	0.000	0.000
48	A	48	SER	0	-0.054	-0.041	57.543	0.000	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.094	-0.052	55.377	0.000	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.045	0.027	50.346	0.001	0.001	0.000	0.000	0.000
51	A	51	SER	0	-0.052	-0.039	49.790	0.001	0.001	0.000	0.000	0.000
52	A	52	PHE	0	-0.051	-0.001	44.663	-0.001	-0.001	0.000	0.000	0.000
53	A	165	CYS	0	-0.015	-0.034	42.061	-0.001	-0.001	0.000	0.000	0.000
54	A	54	PHE	0	-0.020	-0.032	36.973	-0.001	-0.001	0.000	0.000	0.000
55	A	55	SER	0	-0.035	-0.029	38.521	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.825	-0.874	39.982	-0.035	-0.035	0.000	0.000	0.000
57	A	57	SER	0	-0.053	-0.027	41.193	0.001	0.001	0.000	0.000	0.000
58	A	58	ILE	0	-0.040	-0.020	37.990	0.001	0.001	0.000	0.000	0.000
59	A	59	PRO	0	0.024	0.012	39.764	-0.002	-0.002	0.000	0.000	0.000
60	A	60	THR	0	0.017	0.001	37.463	-0.003	-0.003	0.000	0.000	0.000
61	A	61	NME	0	0.003	0.018	36.185	0.000	0.000	0.000	0.000	0.000
62	A	70	ACE	0	0.086	-0.094	30.572	0.001	0.001	0.000	0.000	0.000
63	A	71	SER	0	-0.084	-0.037	28.274	0.007	0.007	0.000	0.000	0.000
64	A	72	ASN	0	-0.013	0.001	27.084	-0.005	-0.005	0.000	0.000	0.000
65	A	73	LEU	0	0.075	0.030	23.879	-0.002	-0.002	0.000	0.000	0.000
66	A	74	GLU	-1	-0.842	-0.913	27.462	-0.044	-0.044	0.000	0.000	0.000
67	A	75	LEU	0	-0.003	-0.012	29.875	0.003	0.003	0.000	0.000	0.000
68	A	76	LEU	0	0.050	0.030	23.852	0.002	0.002	0.000	0.000	0.000
69	A	77	ARG	1	0.922	0.963	28.001	0.046	0.046	0.000	0.000	0.000
70	A	78	ILE	0	-0.017	-0.021	29.924	0.004	0.004	0.000	0.000	0.000
71	A	79	SER	0	-0.014	-0.005	28.962	0.002	0.002	0.000	0.000	0.000
72	A	80	LEU	0	0.002	0.007	26.186	0.002	0.002	0.000	0.000	0.000
73	A	81	LEU	0	-0.025	-0.017	29.510	0.005	0.005	0.000	0.000	0.000
74	A	82	LEU	0	-0.021	-0.004	33.116	0.003	0.003	0.000	0.000	0.000
75	A	83	ILE	0	0.021	0.045	28.639	0.003	0.003	0.000	0.000	0.000
76	A	84	GLU	-1	-0.925	-0.964	29.669	-0.032	-0.032	0.000	0.000	0.000
77	A	85	SER	0	-0.148	-0.082	32.538	0.004	0.004	0.000	0.000	0.000
78	A	86	TRP	0	-0.001	-0.047	34.468	0.003	0.003	0.000	0.000	0.000
79	A	87	LEU	0	0.009	0.021	29.193	0.002	0.002	0.000	0.000	0.000
80	A	88	GLU	-1	-0.948	-0.984	33.261	-0.011	-0.011	0.000	0.000	0.000
81	A	89	PRO	0	-0.053	-0.032	36.261	0.001	0.001	0.000	0.000	0.000
82	A	90	VAL	0	0.031	0.001	33.536	0.001	0.001	0.000	0.000	0.000
83	A	91	ARG	1	0.956	1.012	35.254	0.012	0.012	0.000	0.000	0.000
84	A	92	PHE	0	-0.059	-0.032	36.634	0.002	0.002	0.000	0.000	0.000
85	A	93	LEU	0	0.051	0.054	36.716	0.001	0.001	0.000	0.000	0.000
86	A	94	ARG	1	0.872	0.916	38.841	0.026	0.026	0.000	0.000	0.000
87	A	95	SER	0	-0.107	-0.062	41.591	0.001	0.001	0.000	0.000	0.000
88	A	96	MET	0	-0.011	-0.008	43.132	0.001	0.001	0.000	0.000	0.000
89	A	97	PHE	0	-0.011	0.004	43.135	0.000	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.037	-0.003	46.701	0.001	0.001	0.000	0.000	0.000
91	A	99	ASN	0	0.009	0.018	48.948	-0.001	-0.001	0.000	0.000	0.000
92	A	100	ASN	0	-0.101	-0.086	52.141	0.001	0.001	0.000	0.000	0.000
93	A	101	LEU	0	0.027	0.027	44.629	0.001	0.001	0.000	0.000	0.000
94	A	102	VAL	0	-0.008	-0.012	45.264	-0.001	-0.001	0.000	0.000	0.000
95	A	103	TYR	0	-0.017	-0.020	36.001	0.001	0.001	0.000	0.000	0.000
96	A	104	ASP	-1	-0.833	-0.906	40.431	-0.007	-0.007	0.000	0.000	0.000
97	A	105	THR	0	-0.130	-0.085	38.198	0.003	0.003	0.000	0.000	0.000
98	A	106	SER	0	-0.038	-0.018	36.652	0.000	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.939	-0.971	30.403	-0.016	-0.016	0.000	0.000	0.000
100	A	108	SER	0	-0.048	-0.054	30.722	-0.002	-0.002	0.000	0.000	0.000
101	A	109	ASP	-1	-0.840	-0.891	31.387	-0.027	-0.027	0.000	0.000	0.000
102	A	110	ASP	-1	-0.853	-0.891	29.930	-0.034	-0.034	0.000	0.000	0.000
103	A	111	TYR	0	0.005	-0.051	29.417	-0.005	-0.005	0.000	0.000	0.000
104	A	112	HIS	0	0.028	0.013	28.150	-0.004	-0.004	0.000	0.000	0.000
105	A	113	LEU	0	-0.017	0.020	26.015	-0.002	-0.002	0.000	0.000	0.000
106	A	114	LEU	0	0.010	-0.006	26.332	-0.008	-0.008	0.000	0.000	0.000
107	A	115	LYS	1	0.894	0.943	25.412	0.025	0.025	0.000	0.000	0.000
108	A	116	ASP	-1	-0.859	-0.905	21.496	-0.103	-0.103	0.000	0.000	0.000
109	A	117	LEU	0	0.031	0.003	22.451	-0.008	-0.008	0.000	0.000	0.000
110	A	118	GLU	-1	-0.903	-0.956	24.185	-0.044	-0.044	0.000	0.000	0.000
111	A	119	GLU	-1	-0.909	-0.948	17.904	-0.095	-0.095	0.000	0.000	0.000
112	A	120	GLY	0	0.080	0.035	19.512	-0.011	-0.011	0.000	0.000	0.000
113	A	121	ILE	0	-0.040	-0.027	20.539	-0.017	-0.017	0.000	0.000	0.000
114	A	122	GLN	0	-0.012	-0.027	22.473	-0.004	-0.004	0.000	0.000	0.000
115	A	123	THR	0	-0.063	-0.025	15.727	-0.002	-0.002	0.000	0.000	0.000
116	A	124	LEU	0	-0.035	-0.030	18.239	-0.017	-0.017	0.000	0.000	0.000
117	A	125	MET	0	-0.058	-0.029	19.983	-0.001	-0.001	0.000	0.000	0.000
118	A	126	GLY	0	0.008	0.016	19.363	0.004	0.004	0.000	0.000	0.000
119	A	127	ARG	1	0.837	0.913	11.287	0.382	0.382	0.000	0.000	0.000
120	A	128	LEU	0	-0.063	-0.039	17.998	-0.008	-0.008	0.000	0.000	0.000
121	A	129	GLU	-1	-0.960	-0.944	19.661	-0.062	-0.062	0.000	0.000	0.000
122	A	130	NME	0	-0.026	-0.016	22.473	0.004	0.004	0.000	0.000	0.000
123	A	136	ACE	0	0.036	0.007	34.693	0.000	0.000	0.000	0.000	0.000
124	A	137	GLN	0	-0.006	-0.025	33.951	-0.002	-0.002	0.000	0.000	0.000
125	A	138	ILE	0	-0.004	0.005	37.266	0.002	0.002	0.000	0.000	0.000
126	A	139	LEU	0	0.018	0.027	40.782	0.002	0.002	0.000	0.000	0.000
127	A	140	LYS	1	0.926	0.973	34.511	0.022	0.022	0.000	0.000	0.000
128	A	141	GLN	0	0.002	-0.005	39.428	0.000	0.000	0.000	0.000	0.000
129	A	142	THR	0	-0.006	-0.015	39.211	-0.001	-0.001	0.000	0.000	0.000
130	A	143	TYR	0	0.032	0.021	39.225	0.002	0.002	0.000	0.000	0.000
131	A	144	SER	0	-0.045	-0.028	42.225	0.001	0.001	0.000	0.000	0.000
132	A	145	LYS	1	0.917	0.962	41.312	0.012	0.012	0.000	0.000	0.000
133	A	146	PHE	0	0.069	0.020	40.049	0.000	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.898	-0.970	45.203	-0.012	-0.012	0.000	0.000	0.000
135	A	148	THR	0	0.036	0.023	47.810	0.000	0.000	0.000	0.000	0.000
136	A	149	ASN	0	-0.038	-0.022	49.633	-0.001	-0.001	0.000	0.000	0.000
137	A	150	SER	0	0.011	0.000	51.959	-0.001	-0.001	0.000	0.000	0.000
138	A	151	HIS	0	0.030	0.014	53.126	0.001	0.001	0.000	0.000	0.000
139	A	152	ASN	0	-0.050	-0.035	54.871	-0.001	-0.001	0.000	0.000	0.000
140	A	153	HIS	0	-0.009	0.024	52.362	0.000	0.000	0.000	0.000	0.000
141	A	154	ASP	-1	-0.888	-0.961	55.354	-0.015	-0.015	0.000	0.000	0.000
142	A	155	ALA	0	0.012	0.012	52.108	-0.001	-0.001	0.000	0.000	0.000
143	A	156	LEU	0	0.036	0.030	51.130	-0.001	-0.001	0.000	0.000	0.000
144	A	157	LEU	0	0.060	0.015	51.022	-0.001	-0.001	0.000	0.000	0.000
145	A	158	LYS	1	0.913	0.973	47.771	0.014	0.014	0.000	0.000	0.000
146	A	159	ASN	0	0.019	0.013	46.872	-0.001	-0.001	0.000	0.000	0.000
147	A	160	TYR	0	-0.029	-0.051	46.258	-0.001	-0.001	0.000	0.000	0.000
148	A	161	GLY	0	0.007	0.012	46.950	-0.002	-0.002	0.000	0.000	0.000
149	A	162	LEU	0	-0.027	-0.012	43.006	-0.002	-0.002	0.000	0.000	0.000
150	A	163	LEU	0	-0.001	0.005	41.529	-0.002	-0.002	0.000	0.000	0.000
151	A	164	TYR	0	0.005	0.005	42.214	-0.003	-0.003	0.000	0.000	0.000
152	A	166	PHE	0	0.014	0.017	34.546	-0.003	-0.003	0.000	0.000	0.000
153	A	167	ARG	1	0.928	0.958	37.680	0.035	0.035	0.000	0.000	0.000
154	A	168	LYS	1	0.857	0.913	38.357	0.033	0.033	0.000	0.000	0.000
155	A	169	ASP	-1	-0.696	-0.833	36.494	-0.040	-0.040	0.000	0.000	0.000
156	A	170	MET	0	-0.051	-0.016	33.062	-0.005	-0.005	0.000	0.000	0.000
157	A	171	ASP	-1	-0.887	-0.924	33.592	-0.061	-0.061	0.000	0.000	0.000
158	A	172	LYS	1	0.891	0.945	34.870	0.045	0.045	0.000	0.000	0.000
159	A	173	VAL	0	0.015	0.002	29.664	-0.004	-0.004	0.000	0.000	0.000
160	A	174	GLU	-1	-0.802	-0.895	30.018	-0.088	-0.088	0.000	0.000	0.000
161	A	175	THR	0	-0.040	-0.024	30.553	-0.008	-0.008	0.000	0.000	0.000
162	A	176	PHE	0	-0.046	-0.043	31.382	-0.004	-0.004	0.000	0.000	0.000
163	A	177	LEU	0	0.023	0.002	25.507	-0.006	-0.006	0.000	0.000	0.000
164	A	178	ARG	1	0.948	0.990	27.046	0.079	0.079	0.000	0.000	0.000
165	A	179	MET	0	-0.046	0.020	28.546	-0.004	-0.004	0.000	0.000	0.000
166	A	180	VAL	0	-0.010	0.001	24.865	-0.004	-0.004	0.000	0.000	0.000
167	A	181	GLN	0	0.079	0.056	22.486	0.010	0.010	0.000	0.000	0.000
168	A	189	CYS	0	-0.143	-0.073	24.592	-0.002	-0.002	0.000	0.000	0.000
169	A	183	ARG	1	0.863	0.988	26.778	0.090	0.090	0.000	0.000	0.000
170	A	184	SER	0	-0.015	-0.005	22.423	0.003	0.003	0.000	0.000	0.000
171	A	185	VAL	0	-0.051	-0.016	19.937	-0.023	-0.023	0.000	0.000	0.000
172	A	186	GLU	-1	-0.904	-0.958	22.360	-0.126	-0.126	0.000	0.000	0.000
173	A	187	GLY	0	-0.027	-0.012	23.191	-0.015	-0.015	0.000	0.000	0.000
174	A	188	SER	0	-0.030	-0.018	23.325	-0.001	-0.001	0.000	0.000	0.000
175	A	190	NME	0	0.017	0.027	28.959	-0.001	-0.001	0.000	0.000	0.000

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