FMO DATABASE

FMODB ID: YY5M2

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	OptAll
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	-1038120.867013
FMO2-HF: Nuclear repulsion	989661.17058
FMO2-HF: Total energy	-48459.696433
FMO2-MP2: Total energy	-48601.911599

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.
-7.857	-0.312	7.835	-6.831	-8.547	-0.03

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 : 0.041 / q_NPA : 0.026

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	-0.838	-0.917	3.187	-4.789	-0.834	0.077	-1.873	-2.158	0.003
4	A	4	HIS	0	0.008	0.010	5.732	0.465	0.465	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.007	0.007	9.468	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.029	-0.009	11.774	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.009	-0.003	15.318	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.024	-0.009	16.796	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.005	-0.029	20.171	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.010	-0.043	23.749	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.010	-0.010	25.959	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.807	-0.859	26.813	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.037	-0.015	26.557	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.071	0.039	21.263	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.015	-0.019	21.961	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.095	-0.054	23.154	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.022	0.036	16.961	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	0.009	16.607	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.022	-0.024	16.322	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.031	0.020	10.976	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.808	0.881	11.961	0.514	0.514	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.010	0.015	8.361	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.833	0.881	5.288	1.321	1.321	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.108	0.053	10.085	0.071	0.071	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.006	11.765	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.806	-0.875	6.077	0.226	0.226	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.008	0.010	7.867	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.077	-0.040	2.561	0.384	1.439	0.396	-0.619	-0.832	0.000
29	A	29	SER	0	0.013	0.010	1.903	-3.651	-3.271	3.691	-1.774	-2.298	-0.003
30	A	30	GLN	0	0.008	-0.013	2.484	-2.874	-1.001	3.673	-2.554	-2.992	-0.030
31	A	31	ALA	0	0.009	0.006	4.231	0.239	0.397	-0.001	-0.003	-0.153	0.000
32	A	32	ILE	0	0.014	0.009	5.905	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.029	-0.013	7.649	0.064	0.064	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.015	0.003	10.322	0.046	0.046	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.056	-0.028	14.109	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.007	-0.002	16.885	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.029	-0.013	19.523	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.790	-0.854	22.985	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.034	-0.023	26.688	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.043	0.032	26.561	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.075	-0.038	25.635	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.019	0.005	21.572	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.801	0.911	22.553	0.171	0.171	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.004	-0.007	22.129	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.042	-0.031	17.225	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.885	-0.950	23.237	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.018	-0.004	24.017	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.101	-0.044	23.359	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.028	-0.018	16.517	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.003	0.014	16.388	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.005	-0.007	17.806	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.014	0.011	14.867	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.047	-0.036	16.998	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.030	0.022	16.886	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.017	-0.022	19.453	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	-0.001	22.442	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.005	-0.010	22.231	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.889	-0.943	26.621	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.048	-0.019	30.021	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.069	-0.058	25.138	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.062	0.033	24.579	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.038	0.003	25.545	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.026	-0.005	25.158	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.034	0.005	23.342	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.019	0.003	19.675	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.782	-0.848	19.808	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.784	-0.842	14.233	-0.268	-0.268	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.019	-0.002	16.017	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.033	-0.025	12.102	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.035	0.014	10.315	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.029	-0.017	9.572	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.004	-0.015	11.566	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.800	-0.866	14.053	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.039	0.014	16.623	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.914	0.959	19.878	0.130	0.130	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.090	-0.062	18.234	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.065	0.060	19.503	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.041	-0.024	14.075	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.005	-0.004	12.814	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.849	0.908	3.962	1.050	1.174	-0.001	-0.008	-0.114	0.000
81	A	81	TYR	0	0.000	-0.020	9.361	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.028	-0.021	5.417	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.008	-0.009	7.378	0.195	0.195	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.009	-0.025	8.981	0.074	0.074	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.872	-0.954	11.728	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.058	-0.036	13.616	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.002	0.009	12.492	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.021	-0.008	9.099	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.015	0.002	13.511	0.043	0.043	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.013	-0.002	17.152	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.006	16.832	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.044	0.022	18.262	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.815	0.898	18.427	0.205	0.205	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.014	0.001	17.023	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.809	-0.893	19.176	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.011	0.015	17.493	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.014	-0.012	19.591	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.009	0.012	13.655	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.019	-0.033	19.619	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.015	0.003	18.928	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.769	0.832	22.978	0.174	0.174	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.899	0.963	24.378	0.078	0.078	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.042	-0.025	25.070	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.855	-0.942	28.187	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.002	-0.006	32.002	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.008	-0.002	31.459	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.962	0.993	29.366	0.068	0.068	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.046	0.012	22.648	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.052	-0.024	27.684	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.773	-0.816	25.826	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.025	-0.031	27.143	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.007	23.160	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.022	-0.012	23.871	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.031	-0.014	20.035	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.863	0.925	23.322	0.170	0.170	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.030	-0.033	22.373	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.016	-0.014	15.035	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.011	-0.002	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.025	-0.017	13.886	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.042	-0.013	15.117	0.060	0.060	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	0.017	12.563	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.818	-0.887	13.535	-0.336	-0.336	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.880	0.927	13.905	0.041	0.041	0.000	0.000	0.000	0.000

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