FMO DATABASE

FMODB ID: ZYRQN

Calculation Name: 3UH8-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UH8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AZ56

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1037186.590978
FMO2-HF: Nuclear repulsion	988708.720944
FMO2-HF: Total energy	-48477.870034
FMO2-MP2: Total energy	-48620.133687

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:1:MET )

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

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.
-5.512	-21.458	47.165	-17.711	-13.508	-0.038

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.032

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	3	GLU	-1	-0.916	-0.960	3.055	-5.494	-1.583	0.067	-1.856	-2.122	0.006
4	A	4	HIS	0	-0.008	-0.009	5.235	0.807	0.872	0.000	-0.004	-0.061	0.000
5	A	5	PHE	0	-0.001	0.006	9.053	0.166	0.166	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.001	0.004	11.501	0.094	0.094	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.025	-0.013	15.021	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.018	-0.003	16.339	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.049	0.015	19.664	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.004	-0.019	23.348	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.012	0.004	25.521	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.898	-0.957	27.054	-0.194	-0.194	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.107	-0.041	26.165	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.033	0.021	21.161	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.008	-0.010	21.967	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.060	-0.028	23.711	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.008	0.025	17.207	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.023	0.017	16.737	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.024	-0.031	16.758	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.042	0.030	10.995	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.917	0.963	12.342	0.627	0.627	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	0.007	8.121	-0.192	-0.192	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.888	0.940	5.653	1.460	1.460	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.078	0.024	10.087	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.046	-0.013	12.158	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.893	-0.942	5.745	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.022	0.023	7.069	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.036	2.390	0.652	1.158	0.725	-0.626	-0.605	-0.001
29	A	29	SER	0	0.007	-0.008	1.355	2.296	-19.077	40.450	-12.396	-6.681	-0.011
30	A	30	GLN	0	0.073	0.032	2.216	-4.452	-4.377	5.889	-2.595	-3.369	-0.035
31	A	31	ALA	0	-0.012	-0.002	4.152	0.702	0.945	0.000	-0.022	-0.221	0.000
32	A	32	ILE	0	0.021	0.011	5.632	-0.113	-0.113	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.028	-0.012	7.327	0.169	0.169	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.002	9.812	0.056	0.056	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.030	-0.010	13.574	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.024	-0.028	16.621	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.019	-0.007	19.451	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.805	-0.908	22.779	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.013	-0.012	26.424	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.046	0.029	25.856	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.052	-0.033	25.433	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	0.008	21.558	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.825	0.929	22.176	0.191	0.191	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.009	0.005	22.065	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.045	-0.022	17.008	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.888	-0.953	22.550	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.029	-0.011	23.419	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.087	-0.044	23.145	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.000	0.002	16.011	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.008	0.010	15.747	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.004	-0.023	17.231	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.011	0.003	14.617	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.027	-0.008	16.768	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.021	0.019	17.180	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.014	-0.029	19.466	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.014	0.012	22.464	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.036	0.044	22.330	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.912	-0.968	26.280	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.039	-0.029	29.919	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.039	-0.039	24.995	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.015	-0.002	27.284	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.017	0.002	19.662	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.029	0.011	24.902	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.026	-0.026	23.602	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.019	-0.011	19.163	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.858	-0.908	19.963	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.803	-0.864	14.384	-0.376	-0.376	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.032	-0.005	15.161	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.011	11.793	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.004	0.004	9.574	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.010	-0.008	9.069	0.067	0.067	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.003	-0.017	10.988	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.813	-0.873	13.940	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.027	0.004	16.500	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.927	0.979	19.705	0.123	0.123	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.125	-0.101	18.162	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.076	0.060	19.262	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.035	-0.013	13.770	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.010	12.177	0.062	0.062	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.932	0.970	3.597	-1.203	-0.576	0.034	-0.212	-0.449	0.003
81	A	81	TYR	0	-0.021	-0.032	9.295	0.042	0.042	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.034	-0.021	5.010	-0.390	-0.390	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.003	-0.010	7.326	0.307	0.307	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.012	-0.017	8.809	0.076	0.076	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.860	-0.950	11.593	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.042	-0.028	13.502	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.002	0.017	12.363	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.005	0.005	9.053	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.029	-0.008	13.482	0.048	0.048	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.001	0.009	17.022	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.019	-0.008	16.791	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.044	0.024	18.106	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.818	0.911	18.350	0.273	0.273	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.026	0.010	17.110	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.853	-0.936	19.264	-0.286	-0.286	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.022	0.012	17.472	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.008	-0.012	19.573	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.035	0.018	13.322	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.026	0.000	19.233	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.010	0.002	18.686	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.808	0.879	22.501	0.206	0.206	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.020	1.010	23.720	0.089	0.089	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.038	-0.022	25.421	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.941	-0.969	27.820	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.000	0.002	31.597	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.029	-0.010	30.396	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.976	0.993	28.411	0.077	0.077	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.025	0.000	22.044	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.038	-0.026	26.762	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.849	-0.913	25.574	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.019	-0.017	26.889	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.007	23.094	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.016	23.543	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.001	0.004	19.636	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.921	0.968	22.818	0.224	0.224	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.029	-0.014	22.215	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.004	0.000	15.251	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.038	0.008	19.397	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.047	-0.041	13.694	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.021	-0.014	15.325	0.074	0.074	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.028	0.022	13.284	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.907	-0.973	13.909	-0.424	-0.424	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.940	0.949	14.103	0.103	0.103	0.000	0.000	0.000	0.000
124	A	124	NME	0	-0.005	0.018	15.201	0.011	0.011	0.000	0.000	0.000	0.000

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