FMO DATABASE

FMODB ID: 1NN9Z

Calculation Name: 4ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N5G1

Base Structure: X-ray

Registration Date: 2023-09-21

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1349942.502573
FMO2-HF: Nuclear repulsion	1294051.147874
FMO2-HF: Total energy	-55891.354699
FMO2-MP2: Total energy	-56057.513276

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-6.643	-0.655	1.245	-2.336	-4.898	-0.014

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.027

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	9	THR	0	0.031	0.014	3.333	-2.110	-0.443	0.034	-0.802	-0.899	0.000
4	A	10	VAL	0	-0.030	-0.021	5.541	0.712	0.712	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.036	0.003	8.319	0.011	0.011	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.022	-0.005	11.377	0.125	0.125	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.036	-0.003	13.883	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	14	GLH	0	-0.029	-0.090	16.682	0.043	0.043	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.895	-0.968	18.203	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.036	0.039	20.716	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.897	-0.954	19.860	-0.289	-0.289	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.050	-0.023	19.438	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.858	-0.933	19.395	-0.228	-0.228	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.921	0.961	15.661	0.371	0.371	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.027	0.003	14.824	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.006	0.000	15.610	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.009	0.000	12.637	0.004	0.004	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.001	-0.010	10.517	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.933	-0.969	11.240	-0.203	-0.203	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.037	-0.018	13.657	0.039	0.039	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.003	-0.011	7.908	0.033	0.033	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.022	0.019	9.276	0.055	0.055	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.934	0.962	10.289	0.180	0.180	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.048	-0.009	11.656	0.049	0.049	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.071	-0.043	9.850	0.068	0.068	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.030	0.001	6.377	0.124	0.124	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.030	-0.012	2.691	-0.990	-0.213	0.350	-0.205	-0.921	0.001
28	A	34	ALA	0	-0.009	-0.023	2.887	-1.479	0.488	0.589	-0.943	-1.614	-0.010
29	A	35	ASP	-1	-0.854	-0.913	3.156	-4.201	-2.714	0.270	-0.357	-1.400	-0.005
30	A	36	LEU	0	-0.014	-0.001	4.086	0.266	0.356	0.002	-0.029	-0.064	0.000
31	A	37	ARG	1	0.955	0.981	7.618	1.348	1.348	0.000	0.000	0.000	0.000
32	A	38	PHE	0	0.021	0.004	10.246	0.101	0.101	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.044	-0.023	13.710	0.016	0.016	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.033	-0.007	16.793	0.020	0.020	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.769	-0.863	20.387	-0.251	-0.251	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.018	0.002	20.936	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.939	-0.956	22.048	-0.240	-0.240	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.024	0.001	18.773	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.028	-0.020	17.137	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.016	-0.016	17.722	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.809	-0.881	19.785	-0.295	-0.295	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.021	-0.016	9.631	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.029	-0.024	15.289	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	50	TYR	0	-0.126	-0.092	16.611	0.008	0.008	0.000	0.000	0.000	0.000
45	A	51	GLY	0	-0.011	0.012	16.708	0.032	0.032	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.914	0.958	17.480	0.262	0.262	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.021	-0.047	19.884	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.952	0.977	16.647	0.470	0.470	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.025	-0.012	14.505	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.020	0.003	16.355	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.865	-0.930	14.034	-0.463	-0.463	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.792	0.882	11.464	0.545	0.545	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.021	-0.015	10.414	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.940	-0.963	9.642	-0.981	-0.981	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.050	-0.018	10.396	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	62	PRO	0	0.049	0.060	5.863	0.327	0.327	0.000	0.000	0.000	0.000
57	A	63	TYR	0	0.021	-0.012	8.586	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	64	PRO	0	-0.035	-0.006	8.465	-0.231	-0.231	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.007	0.001	7.598	0.228	0.228	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.034	-0.018	9.545	0.216	0.216	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.018	0.008	11.146	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.008	0.008	12.902	0.089	0.089	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.014	-0.020	15.605	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.737	-0.804	18.841	-0.205	-0.205	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.037	-0.039	20.925	0.006	0.006	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.038	-0.017	24.208	0.011	0.011	0.000	0.000	0.000	0.000
67	A	73	MET	0	-0.004	0.029	20.738	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.048	0.016	24.835	0.005	0.005	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.839	0.902	24.378	0.247	0.247	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.006	0.002	21.462	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.859	-0.925	25.042	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.056	0.007	24.315	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.953	0.985	25.308	0.097	0.097	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.932	0.968	27.806	0.143	0.143	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.020	0.013	21.206	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.043	0.019	21.916	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.837	0.904	24.109	0.108	0.108	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.022	-0.001	24.363	0.012	0.012	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.022	0.008	19.465	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.744	0.848	20.227	0.160	0.160	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.059	-0.035	25.522	0.021	0.021	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.750	-0.810	24.409	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.951	-0.998	24.118	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.067	-0.055	21.603	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.007	0.000	18.529	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.892	0.976	19.969	0.040	0.040	0.000	0.000	0.000	0.000
87	A	93	HIS	0	0.000	-0.003	15.898	0.027	0.027	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.002	0.013	14.543	0.003	0.003	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.029	0.021	14.826	0.028	0.028	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.026	-0.018	15.405	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.015	-0.009	15.439	0.047	0.047	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.018	-0.003	18.468	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.018	0.008	16.684	0.016	0.016	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.031	0.012	21.135	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.019	0.018	24.617	0.006	0.006	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.054	-0.032	26.964	0.014	0.014	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.834	-0.920	28.801	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.028	-0.002	31.076	0.010	0.010	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.096	0.034	32.151	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.934	0.970	33.416	0.058	0.058	0.000	0.000	0.000	0.000
101	A	107	HIS	0	0.057	0.031	30.291	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.032	0.029	28.033	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	109	THR	0	-0.010	-0.015	28.895	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.951	-0.976	30.963	-0.096	-0.096	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.022	0.016	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	112	TYR	0	0.028	0.009	24.878	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.062	-0.027	27.668	0.002	0.002	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.044	-0.020	26.245	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.017	0.022	25.846	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.007	0.006	20.742	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	117	ASN	0	0.019	0.009	19.490	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.031	0.008	20.120	0.022	0.022	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.031	-0.033	21.644	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.018	-0.007	18.443	0.016	0.016	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.027	0.008	22.343	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.807	0.884	21.052	0.209	0.209	0.000	0.000	0.000	0.000
117	A	123	PRO	0	0.006	0.013	20.657	0.010	0.010	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.045	0.029	23.517	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.024	-0.004	23.805	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	ILE	0	0.059	0.017	18.082	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.023	-0.002	19.458	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.797	-0.913	20.650	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	129	TYR	0	-0.048	-0.039	17.327	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.016	-0.007	15.660	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.890	-0.947	16.387	0.009	0.009	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.025	-0.006	18.129	0.014	0.014	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.002	-0.010	12.315	0.004	0.004	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.930	0.982	13.542	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.028	-0.006	14.529	0.042	0.042	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.003	0.005	13.202	0.023	0.023	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.044	-0.005	5.637	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	138	HIS	0	0.032	0.020	12.114	0.088	0.088	0.000	0.000	0.000	0.000
133	A	139	PHE	0	0.009	-0.001	14.150	0.050	0.050	0.000	0.000	0.000	0.000
134	A	140	TRP	0	-0.015	-0.034	13.115	0.027	0.027	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.039	-0.010	7.810	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.037	-0.015	10.929	0.210	0.210	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.081	-0.015	13.097	0.004	0.004	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.043	-0.011	15.773	0.003	0.003	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.016	-0.012	14.208	0.052	0.052	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.005	-0.003	10.114	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.031	-0.005	13.731	0.060	0.060	0.000	0.000	0.000	0.000
142	A	148	THR	0	0.012	-0.003	12.111	0.020	0.020	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.012	0.005	12.905	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)