FMO DATABASE

FMODB ID: G55V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1349808.691914
FMO2-HF: Nuclear repulsion	1293916.693948
FMO2-HF: Total energy	-55891.997966
FMO2-MP2: Total energy	-56058.180779

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.
-6.126	-0.644	1.425	-2.097	-4.81	-0.011

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 : -0.019 / q_NPA : -0.026

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	0.017	-0.008	3.339	-2.255	-0.493	0.032	-0.864	-0.930	0.000
4	A	10	VAL	0	-0.041	-0.028	5.612	0.661	0.661	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.029	0.005	8.332	0.016	0.016	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.014	-0.011	11.408	0.112	0.112	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.028	0.001	13.905	0.000	0.000	0.000	0.000	0.000	0.000
8	A	14	GLH	0	-0.022	-0.076	16.785	0.041	0.041	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.848	-0.944	18.402	-0.251	-0.251	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.068	0.055	20.920	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.837	-0.923	20.028	-0.272	-0.272	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.025	-0.010	19.566	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.824	-0.902	19.200	-0.211	-0.211	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.783	0.888	15.765	0.295	0.295	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.021	0.014	14.876	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.011	0.000	15.584	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.003	0.000	12.453	0.004	0.004	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.011	-0.029	10.357	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.859	-0.922	11.113	-0.181	-0.181	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.039	-0.018	13.492	0.032	0.032	0.000	0.000	0.000	0.000
21	A	27	PHE	0	0.016	-0.005	7.422	0.029	0.029	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.014	0.016	9.328	0.044	0.044	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.872	0.921	10.335	0.182	0.182	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.055	-0.017	11.437	0.042	0.042	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.063	-0.032	9.694	0.053	0.053	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.030	-0.001	6.391	0.094	0.094	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.035	-0.012	2.429	-0.837	-0.241	0.539	-0.209	-0.926	0.001
28	A	34	ALA	0	-0.011	-0.022	2.911	-1.661	0.234	0.582	-0.868	-1.609	-0.007
29	A	35	ASP	-1	-0.828	-0.889	3.113	-3.343	-2.183	0.271	-0.135	-1.297	-0.005
30	A	36	LEU	0	-0.015	-0.001	4.315	0.195	0.264	0.001	-0.021	-0.048	0.000
31	A	37	ARG	1	0.874	0.945	7.789	1.269	1.269	0.000	0.000	0.000	0.000
32	A	38	PHE	0	0.013	0.003	10.317	0.088	0.088	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.032	-0.016	13.910	0.017	0.017	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.044	0.000	16.867	0.019	0.019	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.748	-0.863	20.451	-0.220	-0.220	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.021	0.010	21.012	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.897	-0.930	22.136	-0.221	-0.221	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.049	0.012	18.968	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.028	-0.027	17.201	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.011	-0.010	17.821	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.799	-0.891	19.903	-0.246	-0.246	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.009	-0.003	9.719	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	ILE	0	-0.022	-0.017	15.336	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	50	TYR	0	-0.129	-0.101	16.674	0.013	0.013	0.000	0.000	0.000	0.000
45	A	51	GLY	0	-0.003	0.007	16.747	0.029	0.029	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.892	0.952	17.525	0.215	0.215	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.023	-0.043	19.897	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.877	0.938	17.197	0.402	0.402	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.010	-0.006	14.705	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.025	0.002	16.375	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.872	-0.933	14.116	-0.358	-0.358	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.812	0.896	11.694	0.411	0.411	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.019	-0.011	10.425	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.906	-0.944	9.618	-0.874	-0.874	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.023	-0.014	10.364	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	62	PRO	0	0.030	0.043	5.906	0.278	0.278	0.000	0.000	0.000	0.000
57	A	63	TYR	0	0.023	-0.010	8.631	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	64	PRO	0	-0.031	-0.002	8.558	-0.176	-0.176	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.015	-0.003	7.544	0.220	0.220	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.026	-0.018	9.545	0.184	0.184	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.011	0.003	11.162	-0.135	-0.135	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.001	0.011	12.878	0.079	0.079	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.017	-0.019	15.594	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.722	-0.811	18.846	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.046	-0.036	20.915	0.006	0.006	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.050	-0.018	24.215	0.011	0.011	0.000	0.000	0.000	0.000
67	A	73	MET	0	-0.001	0.038	20.536	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.040	0.016	24.867	0.006	0.006	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.804	0.889	23.949	0.224	0.224	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.001	0.002	21.542	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.802	-0.880	25.087	-0.113	-0.113	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.066	0.012	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.913	0.951	25.342	0.081	0.081	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.868	0.918	27.848	0.123	0.123	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.010	0.011	21.259	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.043	0.017	21.964	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.806	0.887	24.151	0.088	0.088	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.028	-0.002	24.962	0.010	0.010	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.029	0.010	19.690	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.749	0.840	20.364	0.123	0.123	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.037	-0.014	25.571	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.747	-0.806	24.538	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.865	-0.939	24.230	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.066	-0.049	21.722	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.007	-0.002	18.659	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.813	0.923	20.079	0.017	0.017	0.000	0.000	0.000	0.000
87	A	93	HIS	0	0.000	-0.003	15.818	0.015	0.015	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.013	0.006	14.605	0.003	0.003	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.030	0.020	14.835	0.019	0.019	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.020	-0.015	15.412	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.020	-0.011	15.777	0.042	0.042	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.022	-0.004	18.446	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	99	LEU	0	0.023	0.012	16.515	0.012	0.012	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.033	0.013	21.091	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.020	0.011	24.507	0.006	0.006	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.049	-0.020	26.796	0.013	0.013	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.836	-0.919	28.686	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.035	-0.007	30.885	0.009	0.009	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.097	0.037	32.096	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.938	0.977	33.365	0.051	0.051	0.000	0.000	0.000	0.000
101	A	107	HIS	0	0.056	0.025	30.265	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.021	0.026	28.002	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	109	THR	0	-0.010	-0.023	28.855	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.896	-0.942	30.935	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.031	0.020	25.585	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	112	TYR	0	0.028	0.011	24.731	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.085	-0.030	27.643	0.002	0.002	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.054	-0.035	26.447	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.025	0.025	25.859	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.002	0.009	20.645	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	117	ASN	0	0.010	0.010	19.439	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.031	0.008	20.026	0.019	0.019	0.000	0.000	0.000	0.000
113	A	119	TYR	0	-0.025	-0.035	21.602	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.030	-0.009	18.407	0.014	0.014	0.000	0.000	0.000	0.000
115	A	121	VAL	0	0.038	0.009	22.276	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.754	0.844	20.978	0.196	0.196	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.002	0.004	20.502	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.040	0.027	23.213	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	125	ASN	0	-0.037	-0.025	23.520	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	126	ILE	0	0.054	0.014	17.802	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.003	0.009	19.114	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.821	-0.912	20.341	-0.066	-0.066	0.000	0.000	0.000	0.000
123	A	129	TYR	0	-0.028	-0.027	17.341	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.008	0.001	15.261	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.866	-0.931	16.368	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.022	-0.002	18.372	0.012	0.012	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.005	-0.010	12.124	0.005	0.005	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.890	0.957	13.737	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.023	-0.004	14.671	0.037	0.037	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.019	0.000	13.441	0.022	0.022	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.052	-0.001	5.763	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	138	HIS	0	0.045	0.032	12.163	0.078	0.078	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.002	-0.002	14.177	0.049	0.049	0.000	0.000	0.000	0.000
134	A	140	TRP	0	-0.018	-0.036	13.256	0.029	0.029	0.000	0.000	0.000	0.000
135	A	141	MET	0	-0.031	-0.002	7.832	0.037	0.037	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.042	-0.027	10.940	0.185	0.185	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.078	-0.018	13.104	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.042	-0.011	15.752	0.005	0.005	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.013	-0.004	14.212	0.059	0.059	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.006	-0.005	9.983	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.026	-0.008	13.733	0.058	0.058	0.000	0.000	0.000	0.000
142	A	148	THR	0	0.004	-0.005	12.235	0.034	0.034	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.001	0.015	13.039	0.008	0.008	0.000	0.000	0.000	0.000

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