FMO DATABASE

FMODB ID: 5318Z

Calculation Name: 3UH8-A-Xray372

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: 2023-06-20

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1035990.564275
FMO2-HF: Nuclear repulsion	987531.158147
FMO2-HF: Total energy	-48459.406128
FMO2-MP2: Total energy	-48601.623235

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.
-7.571	-7.46	21.349	-9.62	-11.839	-0.044

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 : 0.020

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	-0.854	-0.929	3.212	-4.816	-0.699	0.034	-1.919	-2.232	0.005
4	A	4	HIS	0	-0.009	-0.006	5.363	0.617	0.669	-0.001	-0.001	-0.049	0.000
5	A	5	PHE	0	0.004	0.009	9.155	0.145	0.145	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	0.003	11.632	0.065	0.065	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.007	-0.001	15.107	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.016	-0.002	16.706	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.000	-0.021	19.951	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	-0.041	23.621	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.003	-0.007	25.737	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.849	-0.892	27.012	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.058	-0.025	26.435	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.028	0.009	21.428	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.002	-0.013	22.102	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.066	-0.029	23.709	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.017	0.027	17.394	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	0.014	16.883	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.013	-0.026	16.706	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.028	0.027	11.058	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.807	0.882	12.309	0.566	0.566	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	0.005	8.279	-0.168	-0.168	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.825	0.884	5.464	1.518	1.518	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.126	0.064	10.170	0.029	0.029	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.042	-0.019	12.221	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.830	-0.896	5.976	-0.247	-0.247	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.026	0.026	7.511	0.045	0.045	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.031	2.381	0.645	1.222	0.725	-0.598	-0.704	-0.002
29	A	29	SER	0	0.025	0.004	1.648	-3.186	-6.012	12.218	-4.616	-4.775	-0.012
30	A	30	GLN	0	0.037	0.005	2.148	-1.739	-4.085	8.370	-2.388	-3.636	-0.036
31	A	31	ALA	0	0.007	0.010	4.078	0.553	0.793	-0.001	-0.018	-0.221	0.000
32	A	32	ILE	0	0.019	0.010	5.765	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.028	-0.010	7.580	0.155	0.155	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.017	0.000	10.121	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.073	-0.030	13.858	0.049	0.049	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.014	-0.023	16.932	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.020	-0.006	19.703	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.781	-0.857	23.066	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.024	-0.019	26.691	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.057	0.030	26.037	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.056	-0.034	25.608	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	0.009	21.840	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.790	0.905	22.429	0.143	0.143	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.011	0.001	22.259	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.044	-0.022	17.006	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.883	-0.953	22.770	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.026	-0.009	23.942	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.086	-0.042	23.306	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.027	-0.019	16.601	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.009	0.005	16.005	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.000	-0.012	17.445	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.001	14.581	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.035	-0.023	16.722	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.032	0.018	16.925	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.023	-0.033	19.393	0.028	0.028	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.010	0.014	22.388	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.002	-0.002	21.863	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.905	-0.964	26.204	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.041	-0.025	29.841	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.070	-0.048	24.890	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.043	0.027	24.314	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.016	0.002	25.245	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.045	0.000	25.548	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.054	-0.003	23.484	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.016	0.005	19.498	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.795	-0.847	19.854	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.782	-0.842	14.304	-0.259	-0.259	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.011	0.007	15.746	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.032	-0.019	11.898	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.022	0.012	10.144	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.012	-0.008	9.642	0.071	0.071	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.008	-0.018	11.674	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.829	-0.874	14.240	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.033	0.003	16.711	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.937	0.980	19.858	0.071	0.071	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.104	-0.084	18.412	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.073	0.062	19.481	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.049	-0.018	14.120	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.014	0.004	12.412	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.866	0.927	4.018	-0.868	-0.571	0.004	-0.080	-0.222	0.001
81	A	81	TYR	0	-0.016	-0.024	9.342	0.060	0.060	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.027	-0.018	5.184	-0.287	-0.287	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.012	7.260	0.225	0.225	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.018	-0.031	8.722	0.056	0.056	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.879	-0.959	11.508	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.054	-0.039	13.414	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.003	0.014	12.253	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.006	0.001	8.847	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.021	-0.002	13.399	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.007	0.003	16.937	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.002	17.116	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.049	0.026	18.039	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.819	0.900	18.286	0.223	0.223	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.013	-0.001	17.029	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.802	-0.885	19.198	-0.234	-0.234	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.011	0.009	17.402	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.014	-0.013	19.511	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.028	0.019	13.411	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.027	-0.037	19.304	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.011	-0.001	18.868	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.760	0.832	22.662	0.139	0.139	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.923	0.956	24.119	0.052	0.052	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.052	-0.025	25.152	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.854	-0.918	28.455	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.004	0.002	32.221	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.015	-0.002	30.871	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.973	0.991	28.949	0.048	0.048	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.039	0.003	22.554	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.036	-0.022	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.779	-0.821	25.625	-0.135	-0.135	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.027	-0.023	26.894	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.006	23.288	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	-0.015	23.627	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.025	-0.006	19.785	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.872	0.937	22.978	0.172	0.172	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.028	-0.032	22.401	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.007	-0.002	15.165	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.018	-0.001	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.046	-0.037	13.653	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.029	-0.014	15.276	0.059	0.059	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.017	0.023	12.868	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.814	-0.900	13.913	-0.379	-0.379	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.899	0.936	14.154	0.101	0.101	0.000	0.000	0.000	0.000

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