FMO DATABASE

FMODB ID: 4J3MN

Calculation Name: 2HH6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HH6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K5V7

Base Structure: X-ray

Registration Date: 2023-09-21

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-852665.252384
FMO2-HF: Nuclear repulsion	806421.341228
FMO2-HF: Total energy	-46243.911156
FMO2-MP2: Total energy	-46375.402624

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.
-15.182	-13.294	12.078	-6.785	-7.182	-0.053

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 : 0.039 / q_NPA : 0.014

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

Sort

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	PHE	0	-0.028	-0.015	3.432	-1.326	1.076	-0.003	-1.138	-1.262	0.006
4	A	4	ILE	0	0.047	0.010	3.103	-0.737	0.773	0.089	-0.433	-1.167	0.000
5	A	5	GLU	-1	-0.853	-0.919	1.837	-17.985	-20.125	11.993	-5.205	-4.647	-0.059
6	A	6	LYS	1	0.983	0.993	5.141	2.144	2.260	-0.001	-0.009	-0.106	0.000
7	A	7	MET	0	-0.046	-0.013	7.748	0.495	0.495	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.040	0.016	5.795	0.382	0.382	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.033	0.027	9.103	0.313	0.313	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	0.004	11.083	0.271	0.271	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.003	-0.011	11.473	0.168	0.168	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.046	-0.024	12.054	0.250	0.250	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.821	-0.915	15.081	-0.754	-0.754	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.876	0.949	16.951	0.484	0.484	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.878	0.932	15.812	0.757	0.757	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.791	-0.877	18.798	-0.575	-0.575	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.089	0.036	21.106	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.928	0.967	22.602	0.343	0.343	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.008	-0.003	23.835	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.009	0.018	24.914	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.789	-0.886	26.910	-0.234	-0.234	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.067	-0.034	28.308	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.750	0.825	29.271	0.257	0.257	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.053	0.020	31.293	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.836	0.921	32.787	0.171	0.171	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	0.000	34.287	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	0.035	35.589	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.045	0.024	38.182	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.849	0.912	40.786	0.111	0.111	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.787	-0.899	41.380	-0.117	-0.117	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.064	0.022	39.008	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.006	0.004	34.386	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.061	-0.043	36.957	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.044	0.020	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.011	-0.020	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.855	0.923	33.593	0.157	0.157	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.033	0.001	35.166	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.088	0.031	33.784	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.076	-0.044	29.616	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.843	0.911	32.113	0.164	0.164	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.030	-0.020	34.404	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.004	0.024	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.082	-0.035	27.173	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.007	-0.016	30.649	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.023	-0.036	31.125	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.034	0.022	32.484	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.052	0.039	30.393	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.001	-0.001	25.701	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.044	-0.048	23.338	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.816	-0.893	19.521	-0.445	-0.445	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.004	0.002	17.824	0.069	0.069	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.018	0.002	18.929	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.766	-0.880	20.616	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.045	-0.042	23.296	0.036	0.036	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.823	0.892	18.421	0.627	0.627	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.849	0.909	24.122	0.335	0.335	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.015	0.013	26.348	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.002	-0.024	27.713	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.002	0.008	27.845	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.073	0.039	28.840	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.033	-0.013	31.858	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.055	-0.027	29.507	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.819	-0.893	31.366	-0.235	-0.235	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.009	0.008	34.220	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.019	-0.038	36.400	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.821	-0.885	33.585	-0.205	-0.205	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.904	-0.934	37.918	-0.137	-0.137	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.024	0.003	40.342	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.061	-0.041	40.595	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.037	-0.014	41.700	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.868	-0.923	43.517	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.058	-0.014	45.685	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.807	0.904	45.431	0.113	0.113	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.816	0.909	46.128	0.094	0.094	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.016	-0.005	40.890	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.040	-0.038	43.627	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.862	-0.910	45.898	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.059	-0.018	41.309	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.046	-0.034	40.176	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.039	0.036	42.744	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.927	45.413	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.881	-0.926	44.659	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.015	-0.010	39.925	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.012	0.020	40.223	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.044	0.021	40.142	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.002	0.001	36.753	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.080	-0.046	36.270	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.833	-0.903	35.824	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.849	-0.920	36.998	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.069	-0.022	32.976	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.049	-0.031	29.533	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.798	0.912	32.761	0.139	0.139	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.906	-0.948	32.312	-0.171	-0.171	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.091	-0.049	27.354	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.812	0.905	23.265	0.335	0.335	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.064	0.017	27.636	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.014	-0.025	23.006	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.042	0.014	29.223	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.825	-0.870	30.141	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.975	22.585	0.300	0.300	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.026	-0.035	27.738	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.987	0.997	31.018	0.135	0.135	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.013	-0.010	28.360	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.905	0.958	28.356	0.147	0.147	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.005	30.247	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.006	-0.009	33.762	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.870	-0.921	30.532	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.081	-0.040	31.657	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.034	-0.013	32.939	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.037	0.040	34.971	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.745	0.842	33.909	0.066	0.066	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.909	-0.934	38.258	-0.031	-0.031	0.000	0.000	0.000	0.000

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