FMO DATABASE

FMODB ID: 4318N

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	OptH
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	-1034394.231582
FMO2-HF: Nuclear repulsion	985935.545278
FMO2-HF: Total energy	-48458.686304
FMO2-MP2: Total energy	-48600.86704

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.
-6.105	-21.57	46.605	-17.815	-13.324	-0.037

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 : 0.001 / q_NPA : 0.031

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	-0.913	-0.960	2.936	-5.176	-1.083	0.081	-1.907	-2.266	0.006
4	A	4	HIS	0	-0.011	-0.009	5.100	0.730	0.794	-0.001	-0.003	-0.060	0.000
5	A	5	PHE	0	0.001	0.007	8.910	0.160	0.160	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	0.003	11.377	0.073	0.073	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.015	-0.010	14.879	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.014	-0.001	16.452	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.013	19.785	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.009	-0.020	23.463	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.009	0.004	25.618	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.898	-0.957	27.173	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.106	-0.041	26.288	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.035	0.021	21.295	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.006	-0.011	22.033	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.059	-0.028	23.572	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.011	0.026	17.209	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.021	0.016	16.612	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.024	-0.031	16.698	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.042	0.030	10.999	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.915	0.962	12.346	0.596	0.596	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.002	0.008	8.125	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.889	0.940	5.654	1.474	1.474	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.080	0.026	10.087	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.046	-0.013	12.159	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.890	-0.941	5.746	-0.366	-0.366	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.020	0.023	7.071	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.052	-0.036	2.390	0.509	1.016	0.709	-0.605	-0.612	-0.001
29	A	29	SER	0	0.006	-0.008	1.356	2.150	-18.803	39.927	-12.510	-6.463	-0.011
30	A	30	GLN	0	0.069	0.029	2.217	-4.429	-4.391	5.867	-2.573	-3.332	-0.034
31	A	31	ALA	0	-0.002	0.001	4.156	0.729	0.960	-0.001	-0.018	-0.212	0.000
32	A	32	ILE	0	0.012	0.008	5.728	-0.184	-0.184	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.022	-0.011	7.384	0.170	0.170	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.022	0.001	9.928	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.030	-0.008	13.684	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.018	-0.027	16.729	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.023	-0.009	19.544	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.807	-0.909	22.884	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.010	-0.011	26.524	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.046	0.028	25.819	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.050	-0.031	25.414	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.016	0.008	21.643	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.822	0.928	22.262	0.150	0.150	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.008	0.005	22.126	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.042	-0.021	17.046	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.889	-0.954	22.734	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.031	-0.011	23.924	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.090	-0.046	23.303	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.001	0.003	16.726	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.009	0.009	15.926	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	-0.022	17.518	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.006	0.002	14.646	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.032	-0.010	16.797	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.035	0.024	17.184	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.018	-0.031	19.471	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	0.008	22.469	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.002	0.004	22.378	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.883	-0.951	26.284	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.051	-0.034	29.923	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.086	-0.049	25.394	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.043	0.020	24.556	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.026	-0.002	25.453	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.023	0.008	25.846	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.023	-0.012	23.607	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.005	0.002	19.168	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.864	-0.911	19.967	-0.165	-0.165	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.803	-0.863	14.417	-0.295	-0.295	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.026	-0.004	15.814	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.033	-0.014	11.911	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.009	0.005	10.239	0.045	0.045	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.009	-0.008	9.684	0.068	0.068	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.002	-0.016	11.684	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.815	-0.873	14.194	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.028	0.003	16.607	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.930	0.982	19.772	0.074	0.074	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.124	-0.104	18.212	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.073	0.060	19.326	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.039	-0.016	13.843	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.009	12.243	0.061	0.061	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.932	0.971	3.600	-1.658	-1.103	0.023	-0.199	-0.379	0.003
81	A	81	TYR	0	-0.024	-0.033	9.328	0.056	0.056	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.037	-0.022	5.217	-0.333	-0.333	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.005	-0.007	7.330	0.251	0.251	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.011	-0.017	8.812	0.066	0.066	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.865	-0.953	11.596	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.053	-0.031	13.504	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.022	12.367	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.007	0.004	9.055	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.015	-0.004	13.485	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.012	0.003	17.025	0.026	0.026	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.014	-0.006	16.791	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.044	0.024	18.108	0.034	0.034	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.817	0.910	18.353	0.248	0.248	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.030	0.012	17.114	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.854	-0.936	19.269	-0.252	-0.252	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.023	0.013	17.477	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.010	-0.013	19.578	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.035	0.018	13.398	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.025	0.000	19.293	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.009	0.001	18.727	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.808	0.878	22.673	0.158	0.158	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.018	1.009	24.176	0.064	0.064	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.037	-0.022	26.054	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.940	-0.968	28.509	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.002	0.001	32.283	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.028	-0.010	31.014	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.975	0.993	29.067	0.055	0.055	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.025	0.000	22.692	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.040	-0.026	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.851	-0.913	25.605	-0.146	-0.146	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.020	-0.017	26.916	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.000	-0.006	23.149	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.018	23.600	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.002	0.004	19.724	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.918	0.967	22.903	0.191	0.191	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.026	-0.014	22.319	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.006	-0.001	15.258	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.041	0.009	19.403	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.049	-0.041	13.698	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.019	-0.014	15.329	0.068	0.068	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.026	0.023	13.288	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.909	-0.974	13.906	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.931	0.965	14.104	0.120	0.120	0.000	0.000	0.000	0.000

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