FMO DATABASE

FMODB ID: KG2Y3

Calculation Name: 1ZNP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZNP

Chain ID: A

ChEMBL ID:

UniProt ID: A9CFG3

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1233745.135857
FMO2-HF: Nuclear repulsion	1179952.684494
FMO2-HF: Total energy	-53792.451363
FMO2-MP2: Total energy	-53950.149398

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
41.041	42.891	-0.021	-0.896	-0.933	0.005

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.982 / q_NPA : -0.994

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	6	SER	0	0.035	0.006	3.837	-2.210	-0.360	-0.021	-0.896	-0.933	0.005
4	A	7	ALA	0	0.092	0.043	6.777	-1.678	-1.678	0.000	0.000	0.000	0.000
5	A	8	GLN	0	0.018	-0.001	10.173	-1.570	-1.570	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.002	0.013	7.954	-1.558	-1.558	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.021	0.013	7.272	-1.794	-1.794	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.030	-0.013	10.855	-1.601	-1.601	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.929	0.972	13.336	-19.349	-19.349	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.977	-0.997	11.971	20.318	20.318	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.057	-0.038	13.081	-1.025	-1.025	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.039	0.002	15.897	-1.049	-1.049	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.096	-0.041	14.664	-0.845	-0.845	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.862	-0.934	18.446	13.463	13.463	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.031	-0.011	21.258	0.169	0.169	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.025	0.008	22.158	-0.636	-0.636	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.035	-0.023	23.846	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.815	-0.900	23.946	11.801	11.801	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.005	0.012	23.133	0.037	0.037	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.050	0.031	18.754	0.067	0.067	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.024	-0.004	16.705	-0.606	-0.606	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.039	-0.034	18.225	0.198	0.198	0.000	0.000	0.000	0.000
23	A	26	HIS	0	0.085	0.052	19.485	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	GLN	0	0.009	0.012	21.274	-0.165	-0.165	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.011	0.006	19.940	-0.252	-0.252	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.020	-0.017	23.299	-0.231	-0.231	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.809	0.900	26.600	-9.617	-9.617	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.835	-0.916	30.146	8.921	8.921	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.861	0.925	31.199	-9.689	-9.689	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.024	0.002	35.590	-0.283	-0.283	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.048	0.022	36.375	0.171	0.171	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.003	-0.003	38.284	0.053	0.053	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.893	-0.956	38.334	7.609	7.609	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.721	0.825	34.632	-8.221	-8.221	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.055	0.039	33.761	0.350	0.350	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.021	-0.032	34.275	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.037	-0.002	29.706	0.183	0.183	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.021	-0.019	27.728	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.025	-0.010	23.100	0.028	0.028	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.029	-0.010	20.946	-0.249	-0.249	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.051	0.039	16.142	0.284	0.284	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.014	-0.051	16.946	-0.401	-0.401	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.011	0.011	10.883	0.891	0.891	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.033	0.003	14.483	-0.937	-0.937	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.851	-0.962	12.679	22.756	22.756	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.960	0.989	13.052	-18.719	-18.719	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.061	-0.024	14.869	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.037	-0.023	16.896	-1.003	-1.003	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.993	0.995	18.273	-11.474	-11.474	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.062	-0.029	20.687	-0.309	-0.309	0.000	0.000	0.000	0.000
51	A	54	HIS	0	-0.055	-0.056	22.755	-0.459	-0.459	0.000	0.000	0.000	0.000
52	A	55	TRP	0	-0.021	0.000	26.464	0.092	0.092	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.860	0.936	25.235	-11.534	-11.534	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.895	0.944	30.284	-8.233	-8.233	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.059	0.038	29.394	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.002	-0.022	32.424	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.827	-0.859	35.791	8.171	8.171	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.019	0.001	32.662	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.021	-0.004	30.081	0.061	0.061	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.819	-0.901	25.371	11.541	11.541	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.060	-0.025	24.008	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	65	TRP	0	0.012	-0.008	19.536	0.668	0.668	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.013	-0.024	18.949	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.020	-0.028	10.125	0.144	0.144	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.046	-0.020	12.610	-0.488	-0.488	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.026	0.010	7.508	1.251	1.251	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.053	0.037	7.397	-1.077	-1.077	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.006	0.022	8.336	-0.945	-0.945	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.051	0.050	11.002	-0.430	-0.430	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.026	-0.023	14.476	0.263	0.263	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.004	0.018	17.168	-0.558	-0.558	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.016	0.003	20.765	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.778	0.850	23.030	-12.399	-12.399	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.018	0.004	26.620	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.006	-0.030	29.578	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	79	GLN	0	0.032	0.000	33.188	0.028	0.028	0.000	0.000	0.000	0.000
77	A	80	ASH	0	-0.050	-0.066	35.663	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.021	0.025	36.370	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.910	0.968	37.383	-7.429	-7.429	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.820	-0.886	36.722	7.807	7.807	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.002	0.007	30.487	0.138	0.138	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.034	-0.011	30.288	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.001	-0.002	24.710	0.214	0.214	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.014	-0.002	24.252	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.034	0.024	18.605	0.097	0.097	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.044	-0.011	17.341	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.048	0.009	15.403	0.901	0.901	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.002	-0.002	12.411	-0.963	-0.963	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.054	0.054	15.754	-0.466	-0.466	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.037	-0.045	17.276	-0.837	-0.837	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.058	-0.033	20.412	-0.756	-0.756	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.945	-0.974	18.541	15.307	15.307	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.029	-0.007	21.872	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.822	-0.901	16.419	16.810	16.810	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.838	0.902	20.476	-12.505	-12.505	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.026	0.034	17.225	0.108	0.108	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.010	-0.016	18.791	-0.232	-0.232	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.001	0.005	21.909	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.005	-0.008	24.427	0.101	0.101	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.022	0.030	26.063	-0.253	-0.253	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.008	-0.003	28.832	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.036	0.004	32.356	0.105	0.105	0.000	0.000	0.000	0.000
103	A	106	ASN	0	0.000	-0.001	34.367	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.062	0.008	31.432	-0.191	-0.191	0.000	0.000	0.000	0.000
105	A	108	TRP	0	-0.014	-0.001	31.691	0.273	0.273	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.028	-0.044	25.856	0.388	0.388	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.020	0.008	25.468	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.013	0.014	20.580	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.799	-0.891	19.321	12.987	12.987	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.014	0.004	13.242	0.254	0.254	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.054	-0.032	15.022	-0.607	-0.607	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.003	-0.009	11.407	0.177	0.177	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.935	-0.966	7.955	28.435	28.435	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.013	-0.008	5.085	-1.501	-1.501	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.050	-0.016	10.085	0.857	0.857	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.026	0.010	10.274	-1.024	-1.024	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.006	-0.022	12.345	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.040	0.021	15.644	0.070	0.070	0.000	0.000	0.000	0.000
119	A	122	CYS	0	-0.046	-0.023	18.629	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.016	0.013	22.230	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	124	VAL	0	-0.005	0.005	25.341	-0.218	-0.218	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.006	-0.013	28.705	-0.171	-0.171	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.019	0.014	31.489	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.084	0.064	31.805	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.033	-0.012	29.092	-0.283	-0.283	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.078	0.032	31.121	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.066	0.029	27.711	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.019	0.000	33.321	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.078	-0.058	34.903	-0.252	-0.252	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.035	-0.009	28.201	0.158	0.158	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.010	0.000	33.148	-0.230	-0.230	0.000	0.000	0.000	0.000
132	A	135	MET	0	0.010	0.006	28.914	0.212	0.212	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.005	0.006	32.427	-0.297	-0.297	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.898	-0.949	33.530	8.416	8.416	0.000	0.000	0.000	0.000
135	A	138	PRO	0	0.036	0.005	31.756	0.167	0.167	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.046	-0.022	31.741	-0.229	-0.229	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.015	0.001	33.074	0.025	0.025	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.024	-0.035	32.257	0.476	0.476	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.019	0.008	32.693	-0.222	-0.222	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.052	-0.018	35.720	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)