FMO DATABASE

FMODB ID: QVNRY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1234806.842377
FMO2-HF: Nuclear repulsion	1181015.016938
FMO2-HF: Total energy	-53791.825439
FMO2-MP2: Total energy	-53949.60981

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.
41.33	43.118	-0.019	-0.864	-0.904	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 : -0.977 / q_NPA : -0.996

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	0.042	0.014	3.845	-2.798	-1.010	-0.019	-0.864	-0.904	0.005
4	A	7	ALA	0	0.101	0.037	6.722	-1.706	-1.706	0.000	0.000	0.000	0.000
5	A	8	GLN	0	0.023	-0.001	10.167	-1.114	-1.114	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.003	0.015	7.963	-1.504	-1.504	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.021	0.016	7.558	-1.814	-1.814	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.030	-0.014	10.884	-1.603	-1.603	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.909	0.962	13.328	-19.564	-19.564	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.968	-0.995	12.027	20.512	20.512	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.046	-0.033	13.389	-1.091	-1.091	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.043	-0.001	15.940	-1.059	-1.059	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.096	-0.038	14.595	-0.806	-0.806	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.879	-0.940	18.471	13.746	13.746	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.042	-0.016	21.271	0.159	0.159	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.023	0.010	22.165	-0.537	-0.537	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.032	-0.021	23.853	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.858	-0.937	23.894	11.819	11.819	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.010	0.002	23.125	0.031	0.031	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.040	0.019	18.749	0.070	0.070	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.024	-0.004	16.773	-0.598	-0.598	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.035	-0.034	18.239	0.180	0.180	0.000	0.000	0.000	0.000
23	A	26	HIS	0	0.104	0.059	19.543	0.125	0.125	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.014	0.001	21.310	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.009	-0.001	20.012	-0.256	-0.256	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.018	-0.024	23.346	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.805	0.892	26.648	-9.585	-9.585	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.877	-0.934	30.191	8.987	8.987	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.912	0.955	31.852	-9.644	-9.644	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.017	0.005	35.634	-0.289	-0.289	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.042	0.015	36.422	0.169	0.169	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.011	-0.008	38.326	0.050	0.050	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.877	-0.952	38.369	7.672	7.672	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.735	0.840	34.333	-8.295	-8.295	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.058	0.050	33.801	0.360	0.360	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.019	-0.030	34.365	0.022	0.022	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.036	-0.003	29.887	0.189	0.189	0.000	0.000	0.000	0.000
38	A	41	THR	0	0.003	-0.013	27.398	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.042	-0.012	23.093	0.026	0.026	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.003	-0.004	20.967	-0.241	-0.241	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.026	0.036	16.498	0.337	0.337	0.000	0.000	0.000	0.000
42	A	45	TYR	0	0.025	-0.028	16.979	-0.388	-0.388	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.021	0.018	11.096	0.868	0.868	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.037	-0.006	14.469	-0.962	-0.962	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.854	-0.961	12.791	22.275	22.275	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.963	0.995	13.064	-18.329	-18.329	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.084	-0.037	14.888	-0.187	-0.187	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.038	-0.015	16.710	-1.048	-1.048	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.999	0.998	18.291	-11.542	-11.542	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.035	-0.010	20.714	-0.356	-0.356	0.000	0.000	0.000	0.000
51	A	54	HIS	0	-0.054	-0.044	22.744	-0.551	-0.551	0.000	0.000	0.000	0.000
52	A	55	TRP	0	0.008	0.013	26.451	0.079	0.079	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.854	0.923	25.253	-11.532	-11.532	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.891	0.947	30.284	-8.243	-8.243	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.066	0.043	29.395	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.003	-0.024	32.438	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.847	-0.895	35.844	8.165	8.165	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.031	-0.028	32.712	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.037	-0.005	30.007	0.055	0.055	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.846	-0.930	25.291	11.508	11.508	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.055	-0.024	23.831	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	65	TRP	0	0.036	0.007	19.152	0.627	0.627	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.035	-0.038	18.907	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.037	-0.045	10.092	0.226	0.226	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.036	-0.008	12.520	-0.511	-0.511	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.023	0.003	7.546	1.245	1.245	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.054	0.039	7.389	-1.060	-1.060	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.001	0.035	8.332	-0.933	-0.933	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.042	0.054	10.980	-0.461	-0.461	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.004	-0.011	14.462	0.256	0.256	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.012	0.016	17.154	-0.557	-0.557	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.013	0.001	20.747	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.763	0.836	23.022	-12.273	-12.273	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.021	0.005	26.622	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	78	SER	0	0.003	-0.006	29.573	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	79	GLN	0	0.060	0.009	33.181	0.095	0.095	0.000	0.000	0.000	0.000
77	A	80	ASH	0	-0.065	-0.075	35.662	0.026	0.026	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.031	0.029	36.362	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.897	0.950	37.373	-7.470	-7.470	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.801	-0.865	36.568	7.780	7.780	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.003	-0.004	30.611	0.138	0.138	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.049	-0.020	30.364	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.013	0.005	24.698	0.201	0.201	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.019	-0.004	24.185	-0.239	-0.239	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.035	0.026	18.628	0.130	0.130	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.034	-0.008	17.524	-0.144	-0.144	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.039	0.004	15.403	0.897	0.897	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.009	-0.006	12.451	-0.985	-0.985	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.073	0.066	15.765	-0.460	-0.460	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.042	-0.044	17.274	-0.868	-0.868	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.066	-0.042	20.411	-0.725	-0.725	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.946	-0.975	18.286	15.262	15.262	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.029	-0.006	21.859	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.834	-0.907	16.320	16.690	16.690	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.822	0.901	20.483	-12.543	-12.543	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.029	0.032	17.287	0.105	0.105	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.002	-0.005	18.809	-0.207	-0.207	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.007	0.010	21.930	-0.346	-0.346	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.005	-0.007	24.442	0.112	0.112	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.008	0.019	26.074	-0.245	-0.245	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.001	-0.006	28.844	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.049	0.009	32.369	0.104	0.104	0.000	0.000	0.000	0.000
103	A	106	ASN	0	0.010	0.002	34.377	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.070	0.006	31.460	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	108	TRP	0	-0.039	-0.008	31.695	0.301	0.301	0.000	0.000	0.000	0.000
106	A	109	GLN	0	0.002	-0.017	26.042	0.390	0.390	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.007	0.004	25.467	0.035	0.035	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.018	0.011	20.691	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.805	-0.880	19.328	12.888	12.888	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.026	0.017	13.193	0.240	0.240	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.038	-0.026	15.005	-0.599	-0.599	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.005	-0.013	11.480	0.149	0.149	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.926	-0.959	7.799	28.684	28.684	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.007	-0.011	5.372	-1.471	-1.471	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.050	-0.040	10.068	0.851	0.851	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.031	0.003	10.499	-0.995	-0.995	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.005	-0.023	12.365	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.038	0.013	15.668	0.106	0.106	0.000	0.000	0.000	0.000
119	A	122	CYS	0	-0.053	-0.021	18.662	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.011	0.010	22.259	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.008	0.010	25.375	-0.227	-0.227	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.020	-0.006	28.736	-0.153	-0.153	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.011	0.029	31.525	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.092	0.069	31.841	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.016	0.010	29.133	-0.301	-0.301	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.071	0.028	31.150	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.059	0.030	27.813	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.024	-0.005	33.340	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.060	-0.041	34.921	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.045	-0.014	28.194	0.150	0.150	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.004	0.000	33.157	-0.229	-0.229	0.000	0.000	0.000	0.000
132	A	135	MET	0	0.001	0.000	28.902	0.211	0.211	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.005	0.012	32.415	-0.295	-0.295	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.905	-0.952	33.518	8.383	8.383	0.000	0.000	0.000	0.000
135	A	138	PRO	0	0.024	0.006	31.957	0.171	0.171	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.040	-0.025	31.769	-0.230	-0.230	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.019	0.000	33.156	0.024	0.024	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.027	-0.034	32.389	0.458	0.458	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.024	0.005	32.572	-0.234	-0.234	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.053	-0.020	35.702	-0.051	-0.051	0.000	0.000	0.000	0.000

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