FMO DATABASE

FMODB ID: 4JL2N

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	OptAll
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	-1233571.714989
FMO2-HF: Nuclear repulsion	1179778.772358
FMO2-HF: Total energy	-53792.942631
FMO2-MP2: Total energy	-53950.619527

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.
38.434	40.37	-0.013	-0.94	-0.984	0.003

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 : -0.975 / q_NPA : -0.992

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	0.028	0.006	3.881	-0.994	0.942	-0.013	-0.940	-0.984	0.003
4	A	7	ALA	0	0.067	0.038	6.648	-2.136	-2.136	0.000	0.000	0.000	0.000
5	A	8	GLN	0	0.033	0.010	10.206	-1.504	-1.504	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.001	0.014	8.122	-1.677	-1.677	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.030	0.010	7.243	-1.960	-1.960	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.040	-0.021	10.990	-1.695	-1.695	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.835	0.906	13.285	-20.615	-20.615	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.876	-0.926	12.483	19.409	19.409	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.063	-0.030	13.087	-0.927	-0.927	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.033	-0.004	16.010	-1.041	-1.041	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.083	-0.030	14.986	-0.873	-0.873	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.839	-0.926	18.535	13.681	13.681	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.041	-0.016	21.334	0.234	0.234	0.000	0.000	0.000	0.000
16	A	19	HIS	0	0.015	0.002	22.415	-0.735	-0.735	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.019	-0.012	24.132	0.032	0.032	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.797	-0.880	24.083	11.975	11.975	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.003	0.014	23.203	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.026	0.020	18.787	0.115	0.115	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.001	-0.004	16.805	-0.582	-0.582	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.030	-0.027	18.324	0.241	0.241	0.000	0.000	0.000	0.000
23	A	26	HIS	0	0.067	0.048	19.651	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	27	GLN	0	0.021	0.014	21.435	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.020	0.014	19.676	-0.436	-0.436	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.020	-0.014	22.991	-0.256	-0.256	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.795	0.882	26.318	-9.709	-9.709	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.803	-0.870	29.939	8.995	8.995	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.802	0.877	32.048	-9.425	-9.425	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.016	0.008	35.857	-0.280	-0.280	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.057	0.014	36.607	0.196	0.196	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.009	-0.006	38.561	0.030	0.030	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.905	-0.961	37.974	7.705	7.705	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.717	0.828	34.916	-8.224	-8.224	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.038	0.028	33.919	0.360	0.360	0.000	0.000	0.000	0.000
36	A	39	HIS	0	-0.008	-0.026	34.686	0.010	0.010	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.041	0.000	29.509	0.216	0.216	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.027	-0.013	27.918	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.038	-0.016	23.071	0.028	0.028	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.015	0.005	21.191	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.037	0.027	16.102	0.287	0.287	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.016	-0.054	17.147	-0.465	-0.465	0.000	0.000	0.000	0.000
43	A	46	LEU	0	0.006	0.010	11.161	0.981	0.981	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.043	0.002	14.774	-1.065	-1.065	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.843	-0.953	12.686	23.303	23.303	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.857	0.944	13.206	-19.228	-19.228	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.034	-0.033	14.982	-0.445	-0.445	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.048	-0.005	16.996	-1.015	-1.015	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.967	0.977	18.045	-11.480	-11.480	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.039	-0.027	20.591	-0.528	-0.528	0.000	0.000	0.000	0.000
51	A	54	HIS	0	-0.018	-0.035	23.080	-0.403	-0.403	0.000	0.000	0.000	0.000
52	A	55	TRP	0	-0.042	-0.016	26.562	0.018	0.018	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.846	0.936	25.655	-11.595	-11.595	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.893	0.948	30.746	-8.286	-8.286	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.064	0.031	29.653	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.009	-0.017	32.757	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.812	-0.855	36.001	8.179	8.179	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.000	-0.006	33.108	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.027	-0.001	30.643	0.106	0.106	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.813	-0.898	25.788	11.522	11.522	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.041	-0.013	24.001	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	65	TRP	0	0.002	-0.012	20.021	0.632	0.632	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.005	-0.020	18.986	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.028	-0.033	10.075	0.189	0.189	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.038	-0.018	12.812	-0.633	-0.633	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.016	0.005	7.564	1.269	1.269	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.048	0.039	7.433	-1.034	-1.034	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.014	0.029	8.394	-0.868	-0.868	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.046	0.047	11.017	-0.473	-0.473	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.022	-0.011	14.517	0.223	0.223	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.003	0.009	17.352	-0.534	-0.534	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.022	0.010	20.987	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.787	0.850	23.173	-12.566	-12.566	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.007	0.003	26.848	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.003	-0.035	29.803	-0.230	-0.230	0.000	0.000	0.000	0.000
76	A	79	GLN	0	0.028	-0.009	33.584	0.012	0.012	0.000	0.000	0.000	0.000
77	A	80	ASH	0	-0.056	-0.061	35.925	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.019	0.022	36.622	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.892	0.944	37.652	-7.478	-7.478	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.806	-0.876	37.399	7.775	7.775	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.015	0.008	31.089	0.141	0.141	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.005	0.001	30.524	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.032	-0.026	24.864	0.265	0.265	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.002	0.009	24.430	-0.302	-0.302	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.019	0.017	18.576	0.066	0.066	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.001	0.013	17.492	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.017	-0.001	15.374	0.984	0.984	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.010	0.003	12.249	-0.991	-0.991	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.022	0.029	15.560	-0.422	-0.422	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.041	-0.039	17.342	-0.834	-0.834	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.050	-0.022	20.531	-0.780	-0.780	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.881	-0.947	18.299	14.815	14.815	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.027	-0.007	22.022	-0.273	-0.273	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.856	-0.919	16.415	16.772	16.772	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.828	0.898	20.551	-12.589	-12.589	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.045	0.034	17.218	0.173	0.173	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.041	-0.029	18.676	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.007	0.005	21.705	-0.349	-0.349	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.004	-0.002	24.460	0.097	0.097	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.009	0.012	26.486	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.023	0.006	29.248	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.056	0.019	32.998	0.084	0.084	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.018	-0.012	34.962	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.062	-0.002	31.682	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.003	0.007	32.208	0.233	0.233	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.005	-0.025	26.164	0.375	0.375	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.015	0.009	25.858	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.017	0.008	20.967	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.814	-0.895	19.251	13.351	13.351	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.035	0.009	13.329	0.179	0.179	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.033	-0.025	15.353	-0.539	-0.539	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.004	-0.011	11.469	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.927	-0.962	8.130	28.434	28.434	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.009	-0.009	5.416	-1.639	-1.639	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.049	-0.019	10.270	0.756	0.756	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.020	0.006	10.024	-1.092	-1.092	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.007	-0.009	12.429	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.036	0.019	15.712	0.139	0.139	0.000	0.000	0.000	0.000
119	A	122	CYS	0	-0.044	-0.017	18.738	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	123	THR	0	0.027	0.006	22.335	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	VAL	0	0.013	0.019	25.418	-0.243	-0.243	0.000	0.000	0.000	0.000
122	A	125	SER	0	0.013	0.009	28.945	-0.159	-0.159	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.023	-0.001	31.675	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.049	0.045	31.790	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.007	-0.004	29.048	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.050	0.019	31.118	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.047	0.011	27.963	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.024	-0.002	33.595	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.049	-0.038	35.061	-0.239	-0.239	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.031	-0.004	28.201	0.149	0.149	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.009	-0.005	33.435	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	135	MET	0	0.014	0.003	29.134	0.167	0.167	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.014	-0.002	32.604	-0.315	-0.315	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.890	-0.950	33.556	8.487	8.487	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.018	-0.012	32.168	0.203	0.203	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.008	-0.002	32.627	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.042	0.000	33.245	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.008	-0.030	31.978	0.513	0.513	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.035	0.005	32.695	-0.234	-0.234	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.025	0.003	35.818	-0.068	-0.068	0.000	0.000	0.000	0.000

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