FMO DATABASE

FMODB ID: LNZ99

Calculation Name: 2ZAY-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2ZAY

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1JZD9

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1024799.435716
FMO2-HF: Nuclear repulsion	977729.999341
FMO2-HF: Total energy	-47069.436374
FMO2-MP2: Total energy	-47206.446083

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:8:TRP)

Summations of interaction energy for fragment #1(A:8:TRP)

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.
-29.023	-21.61	7.967	-6.656	-8.724	-0.056

Interaction energy analysis for fragmet #1(A:8:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.004

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	10	ARG	1	0.954	0.992	2.588	-3.306	1.625	0.634	-2.038	-3.527	0.010
4	A	11	ILE	0	-0.023	-0.014	4.202	1.450	1.607	0.000	-0.021	-0.136	0.000
5	A	12	MET	0	0.001	0.023	7.800	0.067	0.067	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.034	-0.021	10.521	0.221	0.221	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.008	-0.012	13.586	0.019	0.019	0.000	0.000	0.000	0.000
8	A	15	ASP	-1	-0.768	-0.885	16.786	-0.533	-0.533	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.039	-0.039	19.796	0.006	0.006	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.065	-0.027	22.211	0.053	0.053	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.054	0.023	15.958	0.020	0.020	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.004	-0.002	19.377	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.000	0.009	21.456	0.022	0.022	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.028	-0.015	18.139	0.021	0.021	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.033	0.029	17.614	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.018	0.015	17.567	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	24	SER	0	0.004	-0.018	17.483	0.028	0.028	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.002	0.000	12.481	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	26	SER	0	-0.002	-0.011	13.132	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.017	-0.011	13.880	0.064	0.064	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.011	-0.004	10.801	0.079	0.079	0.000	0.000	0.000	0.000
22	A	29	SER	0	0.010	0.012	9.118	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	30	GLN	0	-0.038	-0.008	8.948	0.285	0.285	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.857	-0.892	9.491	0.004	0.004	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.020	-0.008	6.005	0.202	0.202	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.119	-0.062	4.360	-0.141	0.031	-0.001	-0.013	-0.158	0.000
27	A	34	ASP	-1	-0.840	-0.916	1.894	-27.804	-26.084	7.334	-4.511	-4.544	-0.066
28	A	35	ILE	0	-0.025	-0.028	4.933	-0.412	-0.395	-0.001	-0.004	-0.012	0.000
29	A	36	ILE	0	0.022	0.017	5.759	0.256	0.256	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.011	-0.017	8.981	0.370	0.370	0.000	0.000	0.000	0.000
31	A	38	CYS	0	-0.034	-0.014	12.739	0.007	0.007	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.049	0.017	15.577	0.039	0.039	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.019	-0.027	19.075	0.079	0.079	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.084	0.020	19.262	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.027	-0.008	20.396	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.836	-0.904	16.537	-0.856	-0.856	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.040	0.012	15.604	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	45	VAL	0	0.035	0.023	15.407	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.007	0.000	16.430	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.005	-0.006	11.425	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.021	0.033	11.923	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.028	-0.023	12.284	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.928	0.971	12.017	0.943	0.943	0.000	0.000	0.000	0.000
44	A	51	THR	0	-0.050	-0.046	7.570	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	52	HIS	0	-0.028	0.002	7.528	-0.378	-0.378	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.036	-0.010	7.000	-0.271	-0.271	0.000	0.000	0.000	0.000
47	A	54	HIS	0	0.056	0.033	3.731	-0.861	-0.445	0.001	-0.069	-0.347	0.000
48	A	55	LEU	0	0.002	0.002	8.027	0.456	0.456	0.000	0.000	0.000	0.000
49	A	56	ILE	0	0.011	0.010	10.189	-0.259	-0.259	0.000	0.000	0.000	0.000
50	A	57	ILE	0	-0.011	0.008	12.508	0.174	0.174	0.000	0.000	0.000	0.000
51	A	58	THR	0	0.029	0.005	15.226	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.786	-0.861	18.382	-0.446	-0.446	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.017	-0.002	21.699	0.001	0.001	0.000	0.000	0.000	0.000
54	A	61	ASN	0	-0.088	-0.064	24.387	0.031	0.031	0.000	0.000	0.000	0.000
55	A	62	MET	0	-0.001	0.023	21.046	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.021	0.006	26.270	0.020	0.020	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.911	0.958	27.534	0.259	0.259	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.010	-0.003	24.342	0.012	0.012	0.000	0.000	0.000	0.000
59	A	66	SER	0	-0.007	-0.022	25.193	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.068	0.017	22.325	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	68	MET	0	-0.003	-0.001	22.611	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.822	-0.872	25.079	-0.367	-0.367	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.008	0.001	17.754	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.008	0.006	20.234	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	72	ASN	0	0.031	-0.002	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	SER	0	-0.069	-0.047	21.999	0.030	0.030	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.017	-0.006	16.138	0.006	0.006	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.881	0.947	19.538	0.559	0.559	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.930	0.974	21.931	0.365	0.365	0.000	0.000	0.000	0.000
70	A	77	ASN	0	0.004	0.015	19.349	0.050	0.050	0.000	0.000	0.000	0.000
71	A	78	PRO	0	0.040	0.004	19.463	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.027	-0.007	15.366	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	80	THR	0	0.028	-0.012	14.224	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	81	ALA	0	-0.036	0.005	16.021	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.022	0.004	16.531	0.034	0.034	0.000	0.000	0.000	0.000
76	A	83	ILE	0	-0.037	0.013	11.634	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	PRO	0	-0.009	0.006	12.547	0.074	0.074	0.000	0.000	0.000	0.000
78	A	85	VAL	0	0.023	-0.001	14.169	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.009	-0.003	15.020	0.095	0.095	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.006	0.013	17.727	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.010	0.003	18.304	0.025	0.025	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.023	-0.058	21.583	0.008	0.008	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.010	0.007	25.288	0.009	0.009	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.838	0.939	27.835	0.314	0.314	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.005	-0.002	27.840	0.014	0.014	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.026	0.033	29.617	0.018	0.018	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.079	0.026	31.521	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.957	0.976	32.474	0.193	0.193	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.743	-0.841	28.558	-0.342	-0.342	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.913	-0.957	27.079	-0.320	-0.320	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.018	-0.003	28.002	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	99	GLN	0	0.008	0.011	29.832	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.028	-0.029	24.461	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.010	-0.012	23.771	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.923	-0.954	26.069	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	103	MET	0	-0.115	-0.054	25.564	0.006	0.006	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.010	0.008	23.804	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.102	-0.047	20.226	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.032	-0.017	16.393	0.021	0.021	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.816	-0.904	18.801	-0.475	-0.475	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.001	0.002	20.707	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.062	-0.033	18.151	0.027	0.027	0.000	0.000	0.000	0.000
103	A	110	ALA	0	0.024	0.015	22.591	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.744	0.852	22.233	0.514	0.514	0.000	0.000	0.000	0.000
105	A	112	PRO	0	0.037	0.001	25.309	0.021	0.021	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.018	0.009	18.792	0.006	0.006	0.000	0.000	0.000	0.000
107	A	114	ASN	0	0.007	0.009	21.195	0.015	0.015	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.078	0.026	17.044	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	116	ILE	0	0.042	0.027	16.378	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.948	0.972	17.153	0.287	0.287	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.013	0.000	14.991	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	119	SER	0	0.021	-0.013	12.467	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.004	-0.007	12.594	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.847	0.905	14.690	0.423	0.423	0.000	0.000	0.000	0.000
115	A	122	ILE	0	0.052	0.040	9.805	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.911	0.943	9.087	0.288	0.288	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.850	0.944	11.077	0.387	0.387	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.089	0.036	13.464	0.052	0.052	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.003	0.008	7.021	0.054	0.054	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.861	0.919	10.649	0.524	0.524	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.078	-0.031	11.957	0.094	0.094	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.007	-0.003	13.416	0.065	0.065	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.050	-0.020	8.943	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:TRP)