FMO DATABASE

FMODB ID: 941R2

Calculation Name: 2Z0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IX03

Base Structure: X-ray

Registration Date: 2023-09-20

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1109966.532089
FMO2-HF: Nuclear repulsion	1058648.994076
FMO2-HF: Total energy	-51317.538013
FMO2-MP2: Total energy	-51465.247858

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:21:GLY)

Summations of interaction energy for fragment #1(A:21:GLY)

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.
-0.578	0.783	0.063	-0.597	-0.825	-0.001

Interaction energy analysis for fragmet #1(A:21:GLY)

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 : -0.004

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

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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	23	THR	0	0.010	0.019	3.786	1.890	2.840	-0.017	-0.419	-0.514	0.000
4	A	24	ARG	1	0.899	0.956	5.730	-2.165	-2.165	0.000	0.000	0.000	0.000
5	A	25	ILE	0	0.049	0.020	8.712	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	26	GLN	0	-0.024	0.005	12.476	0.022	0.022	0.000	0.000	0.000	0.000
7	A	27	ILE	0	0.030	0.001	14.751	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	28	ALA	0	-0.030	-0.020	18.028	0.013	0.013	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.028	0.003	20.595	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	30	LYS	1	0.977	0.972	23.691	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	31	TYR	0	-0.028	-0.017	27.372	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.831	-0.904	30.482	0.064	0.064	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.784	-0.879	33.970	0.047	0.047	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.911	0.943	36.290	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	35	ASN	0	-0.059	-0.045	37.428	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.867	0.960	36.508	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	37	GLN	0	0.006	0.009	33.856	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	38	PHE	0	0.011	-0.007	24.556	0.005	0.005	0.000	0.000	0.000	0.000
19	A	39	ALA	0	0.001	0.006	28.268	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	40	ILE	0	-0.001	-0.011	22.504	0.011	0.011	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.006	0.002	22.310	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	42	ILE	0	0.030	0.002	18.427	0.029	0.029	0.000	0.000	0.000	0.000
23	A	43	ILE	0	-0.019	-0.012	17.841	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	44	GLN	0	0.014	-0.002	14.392	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	45	LEU	0	0.019	0.011	11.823	0.046	0.046	0.000	0.000	0.000	0.000
26	A	46	SER	0	-0.027	-0.018	9.150	0.123	0.123	0.000	0.000	0.000	0.000
27	A	47	ASN	0	0.038	0.008	2.993	-0.141	0.233	0.081	-0.169	-0.285	-0.001
28	A	48	LEU	0	0.019	0.020	6.794	-0.345	-0.345	0.000	0.000	0.000	0.000
29	A	49	SER	0	-0.021	-0.016	8.053	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.056	-0.026	4.689	-0.172	-0.135	-0.001	-0.009	-0.026	0.000
31	A	51	LEU	0	-0.066	-0.027	6.685	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.002	0.006	9.946	0.052	0.052	0.000	0.000	0.000	0.000
33	A	53	GLN	0	0.020	0.001	9.659	0.137	0.137	0.000	0.000	0.000	0.000
34	A	54	GLN	0	-0.040	-0.013	12.662	0.034	0.034	0.000	0.000	0.000	0.000
35	A	55	GLN	0	-0.045	-0.036	12.576	0.057	0.057	0.000	0.000	0.000	0.000
36	A	56	ASP	-1	-0.908	-0.958	16.503	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	57	GLN	0	0.041	0.025	19.594	0.012	0.012	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.778	0.868	19.893	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	59	VAL	0	-0.010	0.007	15.858	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	60	ASN	0	-0.032	0.002	19.283	0.022	0.022	0.000	0.000	0.000	0.000
41	A	61	ILE	0	0.019	0.005	16.106	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.912	0.947	19.457	0.055	0.055	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.006	-0.019	20.458	0.006	0.006	0.000	0.000	0.000	0.000
44	A	64	ALA	0	0.012	0.016	22.460	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	65	VAL	0	0.005	0.007	23.584	0.006	0.006	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.010	0.015	23.594	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	67	PRO	0	0.058	-0.008	26.799	0.005	0.005	0.000	0.000	0.000	0.000
48	A	68	CYS	0	-0.059	-0.012	29.110	0.009	0.009	0.000	0.000	0.000	0.000
49	A	69	SER	0	-0.022	-0.009	30.878	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.811	-0.895	33.607	0.012	0.012	0.000	0.000	0.000	0.000
51	A	71	SER	0	0.031	-0.004	31.813	0.003	0.003	0.000	0.000	0.000	0.000
52	A	72	THR	0	-0.044	-0.035	32.101	0.001	0.001	0.000	0.000	0.000	0.000
53	A	73	THR	0	-0.007	-0.011	33.463	0.004	0.004	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.015	-0.008	26.949	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	76	PHE	0	-0.011	-0.006	25.777	0.002	0.002	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.779	0.840	23.363	0.009	0.009	0.000	0.000	0.000	0.000
57	A	78	THR	0	-0.059	0.013	21.100	0.001	0.001	0.000	0.000	0.000	0.000
58	A	79	ARG	1	0.938	0.956	23.997	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	80	PRO	0	-0.012	-0.019	22.939	0.006	0.006	0.000	0.000	0.000	0.000
60	A	81	LEU	0	-0.016	-0.004	20.254	0.006	0.006	0.000	0.000	0.000	0.000
61	A	82	ASP	-1	-0.803	-0.881	20.351	0.013	0.013	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.016	0.014	15.935	0.018	0.018	0.000	0.000	0.000	0.000
63	A	84	SER	0	0.012	0.003	15.228	0.003	0.003	0.000	0.000	0.000	0.000
64	A	85	ASP	-1	-0.805	-0.888	9.001	0.318	0.318	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.040	-0.027	10.915	0.125	0.125	0.000	0.000	0.000	0.000
66	A	87	LEU	0	-0.008	0.002	13.154	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	88	VAL	0	0.013	0.002	15.969	0.037	0.037	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.007	-0.003	16.585	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	90	ASN	0	-0.044	-0.032	20.859	0.000	0.000	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.780	-0.879	22.701	0.062	0.062	0.000	0.000	0.000	0.000
71	A	92	VAL	0	-0.036	-0.023	23.924	0.011	0.011	0.000	0.000	0.000	0.000
72	A	93	PHE	0	0.002	0.003	23.337	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	94	TRP	0	0.014	-0.005	27.922	0.008	0.008	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.033	0.024	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	96	SER	0	0.025	0.022	32.036	0.003	0.003	0.000	0.000	0.000	0.000
76	A	97	MET	0	-0.024	0.001	29.882	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	98	SER	0	0.034	0.030	34.912	0.004	0.004	0.000	0.000	0.000	0.000
78	A	99	TYR	0	0.059	0.009	30.341	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	100	PRO	0	0.030	0.002	32.551	0.001	0.001	0.000	0.000	0.000	0.000
80	A	101	ALA	0	-0.008	0.004	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	102	LEU	0	0.013	-0.009	27.051	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	103	HIS	0	0.030	0.025	28.345	0.004	0.004	0.000	0.000	0.000	0.000
83	A	104	GLN	0	-0.018	-0.005	28.339	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.796	0.923	26.801	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	106	THR	0	-0.011	-0.008	21.233	0.004	0.004	0.000	0.000	0.000	0.000
86	A	107	LEU	0	-0.026	-0.016	19.709	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	108	ARG	1	0.855	0.920	16.020	0.087	0.087	0.000	0.000	0.000	0.000
88	A	109	VAL	0	-0.006	-0.006	15.461	0.008	0.008	0.000	0.000	0.000	0.000
89	A	110	ASP	-1	-0.769	-0.868	16.201	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.012	0.027	12.619	0.032	0.032	0.000	0.000	0.000	0.000
91	A	112	CYS	0	-0.150	-0.084	16.048	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	113	THR	0	0.026	0.001	17.810	0.021	0.021	0.000	0.000	0.000	0.000
93	A	114	THR	0	0.005	-0.001	19.779	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	115	ASP	-1	-0.735	-0.845	23.280	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	116	ARG	1	0.947	0.954	24.416	0.052	0.052	0.000	0.000	0.000	0.000
96	A	117	SER	0	-0.082	-0.045	27.736	0.008	0.008	0.000	0.000	0.000	0.000
97	A	118	HIS	0	-0.086	-0.047	28.043	0.003	0.003	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.002	0.014	25.143	0.003	0.003	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.846	-0.903	22.346	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	121	GLU	-1	-0.916	-0.955	18.638	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	123	LEU	0	0.071	0.034	13.358	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	124	GLY	0	0.042	0.023	12.329	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.005	-0.017	13.315	0.075	0.075	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.056	-0.014	12.597	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.018	-0.009	14.491	0.009	0.009	0.000	0.000	0.000	0.000
106	A	128	ILE	0	-0.007	-0.006	15.550	0.009	0.009	0.000	0.000	0.000	0.000
107	A	129	SER	0	0.032	0.026	18.306	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	130	LEU	0	0.024	-0.003	21.218	0.020	0.020	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.012	0.016	23.843	0.001	0.001	0.000	0.000	0.000	0.000
110	A	132	GLU	-1	-0.885	-0.928	20.650	0.138	0.138	0.000	0.000	0.000	0.000
111	A	133	VAL	0	-0.063	-0.020	24.118	0.009	0.009	0.000	0.000	0.000	0.000
112	A	134	CYS	0	0.001	0.002	26.002	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	135	ARG	1	0.852	0.902	28.986	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	136	SER	0	-0.041	-0.062	31.873	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	137	GLY	0	-0.015	0.008	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.858	-0.909	27.906	0.100	0.100	0.000	0.000	0.000	0.000
117	A	139	ARG	1	0.913	0.965	23.000	-0.180	-0.180	0.000	0.000	0.000	0.000
118	A	140	SER	0	0.016	0.013	21.367	0.005	0.005	0.000	0.000	0.000	0.000
119	A	141	THR	0	-0.023	-0.020	18.065	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.854	0.923	15.337	-0.214	-0.214	0.000	0.000	0.000	0.000
121	A	143	TRP	0	0.023	0.006	10.591	0.064	0.064	0.000	0.000	0.000	0.000
122	A	144	TYR	0	0.006	0.001	11.117	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	145	ASN	0	0.009	-0.003	6.159	0.684	0.684	0.000	0.000	0.000	0.000
124	A	146	LEU	0	-0.041	-0.008	8.419	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.019	-0.013	7.577	-0.210	-0.210	0.000	0.000	0.000	0.000
126	A	148	SER	0	0.027	0.016	10.218	0.104	0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLY)