FMO DATABASE

FMODB ID: KG313

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

Total energy (hartree)

FMO2-HF: Electronic energy	-849895.799103
FMO2-HF: Nuclear repulsion	803652.106981
FMO2-HF: Total energy	-46243.692122
FMO2-MP2: Total energy	-46375.096978

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.
-15.868	-13.893	12.405	-7.208	-7.17	-0.051

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 : 0.055 / 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

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	-0.031	-0.017	3.603	-1.448	0.759	-0.008	-0.980	-1.219	0.006
4	A	4	ILE	0	0.049	0.013	3.239	-0.658	0.651	0.057	-0.353	-1.013	0.000
5	A	5	GLU	-1	-0.849	-0.919	1.821	-18.541	-20.201	12.357	-5.866	-4.830	-0.057
6	A	6	LYS	1	0.975	0.985	5.144	2.076	2.195	-0.001	-0.009	-0.108	0.000
7	A	7	MET	0	-0.041	-0.015	7.874	0.487	0.487	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.037	0.012	6.184	0.378	0.378	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.031	0.030	9.195	0.294	0.294	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	0.020	11.135	0.266	0.266	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.024	-0.017	11.644	0.160	0.160	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.046	-0.036	11.869	0.268	0.268	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.836	-0.914	15.096	-0.778	-0.778	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.875	0.948	17.031	0.492	0.492	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.887	0.935	15.847	0.778	0.778	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.805	-0.888	18.900	-0.588	-0.588	0.000	0.000	0.000	0.000
17	A	17	TRP	0	0.092	0.038	21.159	0.041	0.041	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.947	0.976	22.728	0.356	0.356	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.024	-0.009	24.022	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.014	0.014	24.954	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.809	-0.898	26.971	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.090	-0.044	28.643	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.756	0.830	29.241	0.266	0.266	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.052	0.028	31.676	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.823	0.910	33.130	0.176	0.176	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.012	-0.007	34.611	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	0.034	35.816	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.048	0.025	38.555	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.879	0.925	40.882	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.813	-0.915	41.535	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.064	0.015	39.208	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.044	0.033	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.064	-0.043	37.177	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.046	0.019	38.861	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.008	-0.008	29.223	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.863	0.925	33.927	0.159	0.159	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.067	-0.030	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.073	0.028	33.869	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.066	-0.037	29.465	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.899	0.946	32.206	0.164	0.164	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.001	0.015	34.253	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.027	0.027	30.578	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.101	-0.036	27.265	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.031	-0.007	30.694	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.031	-0.034	31.001	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.025	0.014	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.043	0.038	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.009	0.007	25.585	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.001	-0.018	23.104	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.873	-0.922	19.243	-0.465	-0.465	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.023	0.008	17.481	0.073	0.073	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.009	0.000	18.732	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.794	-0.898	20.417	-0.319	-0.319	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.036	-0.035	23.161	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.816	0.888	18.497	0.637	0.637	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.849	0.911	23.964	0.336	0.336	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.011	0.014	26.104	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.006	-0.012	27.624	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.002	0.006	27.713	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.069	0.041	28.791	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.029	-0.014	31.613	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.076	-0.041	29.480	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.805	-0.886	31.567	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.011	0.009	34.278	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.028	-0.045	36.411	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.829	-0.886	33.663	-0.212	-0.212	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.909	-0.938	37.979	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.023	0.001	40.400	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.059	-0.050	40.742	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.024	-0.002	41.663	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.891	-0.937	43.529	-0.111	-0.111	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.058	-0.019	45.990	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.851	0.945	45.462	0.116	0.116	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.838	0.905	46.088	0.096	0.096	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.032	0.003	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.001	0.000	43.786	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.834	-0.890	46.022	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.050	-0.011	41.166	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.042	-0.025	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.033	0.031	42.814	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.957	-1.008	45.321	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.886	-0.930	44.701	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.005	-0.021	39.934	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.019	0.011	40.030	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.057	0.036	39.992	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.011	-0.005	36.839	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.091	-0.056	35.998	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.869	-0.936	35.717	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.842	-0.910	36.948	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.091	-0.028	32.924	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.042	-0.037	29.257	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.807	0.916	32.678	0.138	0.138	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.923	-0.958	31.893	-0.171	-0.171	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.082	-0.042	27.123	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.836	0.930	23.084	0.349	0.349	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.054	0.000	27.706	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.020	-0.029	22.654	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.033	0.003	28.986	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.816	-0.870	29.963	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.913	0.961	22.704	0.286	0.286	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.040	27.694	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.987	1.000	30.882	0.132	0.132	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.017	0.001	28.185	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.951	0.982	27.995	0.141	0.141	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.014	0.001	29.973	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.002	-0.016	33.496	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.920	-0.964	28.950	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.102	-0.046	31.780	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.019	0.000	32.754	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.068	0.044	35.168	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.805	0.877	34.638	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.937	-0.942	38.455	-0.024	-0.024	0.000	0.000	0.000	0.000

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