FMO DATABASE

FMODB ID: G58K1

Calculation Name: 2H3R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H3R

Chain ID: A

ChEMBL ID:

UniProt ID: P88989

Base Structure: X-ray

Registration Date: 2023-09-22

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-524932.357138
FMO2-HF: Nuclear repulsion	489350.831529
FMO2-HF: Total energy	-35581.525609
FMO2-MP2: Total energy	-35684.617334

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-28.148	-18.709	5.338	-6.582	-8.194	0.01

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.974

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	9	THR	0	-0.025	0.007	3.761	-8.313	-5.501	-0.041	-1.439	-1.331	0.001
4	A	10	TYR	0	0.096	0.022	4.489	3.521	3.542	-0.001	-0.010	-0.011	0.000
5	A	11	GLU	-1	-0.774	-0.860	6.895	27.688	27.688	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.780	-0.898	2.205	49.389	52.253	3.631	-3.163	-3.331	-0.001
7	A	13	MET	0	0.066	0.053	2.788	5.802	7.918	1.630	-1.365	-2.381	0.006
8	A	14	VAL	0	-0.027	-0.014	4.104	-5.028	-4.904	0.002	-0.036	-0.090	0.000
9	A	15	LYS	1	0.897	0.940	5.937	-33.105	-33.105	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.747	-0.839	3.139	40.275	41.739	0.118	-0.569	-1.013	0.004
11	A	17	VAL	0	-0.013	-0.018	5.172	-7.416	-7.378	-0.001	0.000	-0.037	0.000
12	A	18	GLU	-1	-0.861	-0.917	7.919	18.645	18.645	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.767	0.843	7.159	-39.049	-39.049	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.012	0.005	7.600	-2.950	-2.950	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.826	0.900	10.777	-25.170	-25.170	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.028	-0.009	13.160	-2.063	-2.063	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.895	-0.935	12.381	23.498	23.498	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.002	-0.008	14.630	-2.067	-2.067	0.000	0.000	0.000	0.000
19	A	25	LYS	1	1.003	1.014	16.339	-15.811	-15.811	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.019	0.008	18.430	-1.152	-1.152	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.011	-0.012	17.017	-1.002	-1.002	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.855	0.934	19.522	-16.012	-16.012	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.069	-0.042	22.494	-0.367	-0.367	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.889	0.960	22.283	-14.009	-14.009	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.043	-0.001	24.936	-0.812	-0.812	0.000	0.000	0.000	0.000
26	A	39	SER	0	-0.018	-0.023	27.538	0.028	0.028	0.000	0.000	0.000	0.000
27	A	40	ASP	-1	-0.882	-0.950	22.981	13.445	13.445	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.935	-0.964	22.741	14.105	14.105	0.000	0.000	0.000	0.000
29	A	42	SER	0	-0.014	-0.001	22.960	-0.566	-0.566	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.025	0.016	24.019	0.262	0.262	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.029	-0.011	19.559	0.302	0.302	0.000	0.000	0.000	0.000
32	A	45	THR	0	0.029	0.011	22.507	-0.335	-0.335	0.000	0.000	0.000	0.000
33	A	46	ALA	0	0.004	-0.005	22.723	0.470	0.470	0.000	0.000	0.000	0.000
34	A	47	ALA	0	0.073	0.038	20.897	0.245	0.245	0.000	0.000	0.000	0.000
35	A	48	LYS	1	0.999	1.000	16.414	-17.232	-17.232	0.000	0.000	0.000	0.000
36	A	49	ARG	1	1.015	0.996	18.091	-11.590	-11.590	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.853	-0.927	19.074	13.984	13.984	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.022	-0.009	14.378	0.561	0.561	0.000	0.000	0.000	0.000
39	A	52	ILE	0	-0.042	-0.026	13.951	1.366	1.366	0.000	0.000	0.000	0.000
40	A	53	ILE	0	0.045	0.035	15.273	0.900	0.900	0.000	0.000	0.000	0.000
41	A	54	VAL	0	0.015	0.015	14.791	0.329	0.329	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.040	-0.026	10.836	0.919	0.919	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.013	-0.008	12.267	1.315	1.315	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.026	-0.011	13.826	-0.186	-0.186	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.930	0.965	12.290	-19.436	-19.436	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.017	0.002	10.042	0.296	0.296	0.000	0.000	0.000	0.000
47	A	60	LEU	0	0.038	0.000	11.328	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.000	0.004	14.588	-0.972	-0.972	0.000	0.000	0.000	0.000
49	A	62	ALA	0	-0.002	0.004	11.155	-0.842	-0.842	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.007	0.005	12.671	-0.723	-0.723	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.009	-0.003	14.350	-1.006	-1.006	0.000	0.000	0.000	0.000
52	A	65	MET	0	-0.039	-0.016	15.670	-1.092	-1.092	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.841	0.884	11.533	-23.634	-23.634	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.778	0.855	16.631	-16.933	-16.933	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.010	-0.007	19.263	-0.863	-0.863	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.796	-0.876	18.736	14.341	14.341	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.007	0.008	20.134	-0.620	-0.620	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.912	0.945	21.947	-13.013	-13.013	0.000	0.000	0.000	0.000
59	A	72	VAL	0	0.016	0.018	24.582	-0.555	-0.555	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.864	0.905	21.225	-13.674	-13.674	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.070	-0.033	25.951	-0.414	-0.414	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.907	0.937	27.672	-10.565	-10.565	0.000	0.000	0.000	0.000
63	A	76	ALA	0	0.026	0.003	29.614	-0.363	-0.363	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.007	0.006	30.244	-0.235	-0.235	0.000	0.000	0.000	0.000
65	A	78	LYS	1	0.930	0.972	31.890	-8.637	-8.637	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.043	-0.005	34.527	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.009	0.007	35.699	0.143	0.143	0.000	0.000	0.000	0.000
68	A	81	THR	0	-0.024	-0.028	38.090	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.884	-0.945	36.882	8.245	8.245	0.000	0.000	0.000	0.000
70	A	83	GLN	0	0.012	0.017	37.446	0.250	0.250	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.820	-0.895	38.514	7.786	7.786	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.013	-0.010	31.273	0.152	0.152	0.000	0.000	0.000	0.000
73	A	86	THR	0	0.006	-0.018	34.199	0.296	0.296	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.042	-0.018	35.676	0.079	0.079	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.037	-0.018	32.596	0.043	0.043	0.000	0.000	0.000	0.000
76	A	89	LEU	0	-0.008	-0.013	29.215	0.199	0.199	0.000	0.000	0.000	0.000
77	A	90	GLN	0	0.001	0.007	32.248	0.165	0.165	0.000	0.000	0.000	0.000
78	A	91	SER	0	-0.047	-0.016	34.462	0.028	0.028	0.000	0.000	0.000	0.000
79	A	92	LEU	0	-0.069	-0.020	29.124	0.063	0.063	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.020	0.012	30.705	0.074	0.074	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.062	-0.041	25.194	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	95	ARG	1	1.006	1.010	27.244	-10.253	-10.253	0.000	0.000	0.000	0.000
83	A	96	VAL	0	-0.060	-0.051	20.711	0.095	0.095	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.879	-0.914	22.371	12.405	12.405	0.000	0.000	0.000	0.000
85	A	98	VAL	0	-0.022	-0.012	17.316	0.540	0.540	0.000	0.000	0.000	0.000
86	A	99	SER	0	0.026	-0.007	17.113	-0.241	-0.241	0.000	0.000	0.000	0.000
87	A	100	MET	0	0.051	0.016	12.722	1.120	1.120	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.936	-0.937	12.651	18.865	18.865	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.839	-0.905	14.268	17.163	17.163	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.069	-0.013	8.901	1.243	1.243	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)