FMO DATABASE

FMODB ID: R8Q38

Calculation Name: 2H6U-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H6U

Chain ID: C

ChEMBL ID:

UniProt ID: Q06S87

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	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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-914497.931046
FMO2-HF: Nuclear repulsion	869756.759716
FMO2-HF: Total energy	-44741.17133
FMO2-MP2: Total energy	-44871.770167

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(C:6:LEU)

Summations of interaction energy for fragment #1(C:6:LEU)

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.
-0.43	2.34	0.011	-1.319	-1.463	0.005

Interaction energy analysis for fragmet #1(C:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / 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	C	8	PRO	0	-0.046	-0.014	3.523	-1.746	0.854	0.013	-1.306	-1.308	0.005
4	C	9	LEU	0	0.003	0.012	5.878	0.534	0.534	0.000	0.000	0.000	0.000
5	C	10	SER	0	0.009	0.001	5.934	-0.058	-0.058	0.000	0.000	0.000	0.000
6	C	11	THR	0	0.037	-0.015	7.828	0.004	0.004	0.000	0.000	0.000	0.000
7	C	12	HIS	0	-0.019	-0.023	10.352	0.053	0.053	0.000	0.000	0.000	0.000
8	C	13	VAL	0	0.017	0.021	13.008	-0.034	-0.034	0.000	0.000	0.000	0.000
9	C	14	LEU	0	-0.002	0.000	16.344	0.026	0.026	0.000	0.000	0.000	0.000
10	C	15	ASN	0	0.040	0.010	18.931	-0.024	-0.024	0.000	0.000	0.000	0.000
11	C	16	ILE	0	-0.002	-0.022	22.315	0.006	0.006	0.000	0.000	0.000	0.000
12	C	17	ALA	0	-0.031	-0.007	24.290	-0.002	-0.002	0.000	0.000	0.000	0.000
13	C	18	GLN	0	0.018	0.012	25.506	0.001	0.001	0.000	0.000	0.000	0.000
14	C	19	GLY	0	-0.010	0.017	24.007	0.005	0.005	0.000	0.000	0.000	0.000
15	C	20	VAL	0	-0.010	0.002	20.972	0.011	0.011	0.000	0.000	0.000	0.000
16	C	21	PRO	0	0.023	0.006	15.786	-0.016	-0.016	0.000	0.000	0.000	0.000
17	C	22	GLY	0	-0.007	-0.002	17.415	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	23	ALA	0	-0.028	0.001	16.365	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	24	ASN	0	-0.007	-0.020	16.836	-0.015	-0.015	0.000	0.000	0.000	0.000
20	C	25	MET	0	-0.004	0.030	17.738	-0.025	-0.025	0.000	0.000	0.000	0.000
21	C	26	THR	0	-0.003	-0.005	17.074	0.007	0.007	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.023	-0.017	13.896	-0.016	-0.016	0.000	0.000	0.000	0.000
23	C	28	VAL	0	-0.016	-0.005	16.426	0.006	0.006	0.000	0.000	0.000	0.000
24	C	29	LEU	0	-0.025	0.005	11.667	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	30	HIS	0	0.008	-0.010	15.552	0.010	0.010	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.887	0.925	14.707	0.447	0.447	0.000	0.000	0.000	0.000
27	C	32	LEU	0	-0.032	-0.001	19.033	0.025	0.025	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.800	-0.891	21.984	-0.217	-0.217	0.000	0.000	0.000	0.000
29	C	34	PRO	0	-0.049	-0.024	22.640	0.008	0.008	0.000	0.000	0.000	0.000
30	C	35	VAL	0	-0.030	-0.005	25.365	0.011	0.011	0.000	0.000	0.000	0.000
31	C	36	SER	0	-0.047	-0.034	27.869	0.017	0.017	0.000	0.000	0.000	0.000
32	C	37	SER	0	0.000	-0.017	27.796	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	38	ALA	0	-0.002	0.006	26.514	0.004	0.004	0.000	0.000	0.000	0.000
34	C	39	TRP	0	-0.009	-0.009	20.115	-0.022	-0.022	0.000	0.000	0.000	0.000
35	C	40	ASN	0	-0.011	0.002	20.945	0.024	0.024	0.000	0.000	0.000	0.000
36	C	41	ILE	0	0.018	0.001	17.904	-0.027	-0.027	0.000	0.000	0.000	0.000
37	C	42	LEU	0	-0.058	-0.030	13.730	-0.018	-0.018	0.000	0.000	0.000	0.000
38	C	43	THR	0	-0.004	-0.004	11.125	0.012	0.012	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.009	-0.007	14.312	0.000	0.000	0.000	0.000	0.000	0.000
40	C	45	GLY	0	0.020	0.013	13.457	0.021	0.021	0.000	0.000	0.000	0.000
41	C	46	ILE	0	-0.006	-0.004	13.880	-0.029	-0.029	0.000	0.000	0.000	0.000
42	C	47	THR	0	-0.071	-0.037	12.842	0.043	0.043	0.000	0.000	0.000	0.000
43	C	48	ASN	0	0.062	0.024	10.097	-0.050	-0.050	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.830	-0.928	13.182	0.248	0.248	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.844	-0.895	10.982	0.313	0.313	0.000	0.000	0.000	0.000
46	C	51	GLY	0	0.025	0.008	13.198	-0.023	-0.023	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.772	0.854	8.211	-0.330	-0.330	0.000	0.000	0.000	0.000
48	C	53	CYS	0	0.031	0.012	9.456	0.030	0.030	0.000	0.000	0.000	0.000
49	C	54	PRO	0	-0.014	-0.002	4.953	-0.084	-0.084	0.000	0.000	0.000	0.000
50	C	55	GLY	0	0.009	-0.013	4.619	-0.225	-0.149	-0.001	-0.006	-0.069	0.000
51	C	56	LEU	0	-0.022	-0.002	5.722	-0.158	-0.158	0.000	0.000	0.000	0.000
52	C	57	ILE	0	0.004	0.001	6.950	0.135	0.135	0.000	0.000	0.000	0.000
53	C	58	THR	0	0.066	0.026	5.850	-0.701	-0.701	0.000	0.000	0.000	0.000
54	C	59	LYS	1	0.865	0.904	5.729	1.850	1.850	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.910	-0.950	7.510	-0.551	-0.551	0.000	0.000	0.000	0.000
56	C	61	ASN	0	0.046	0.037	10.036	0.238	0.238	0.000	0.000	0.000	0.000
57	C	62	PHE	0	-0.037	-0.004	9.585	0.103	0.103	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.035	0.032	11.710	0.027	0.027	0.000	0.000	0.000	0.000
59	C	64	ALA	0	0.023	0.017	15.261	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	65	GLY	0	0.023	0.013	17.653	0.025	0.025	0.000	0.000	0.000	0.000
61	C	66	VAL	0	-0.019	-0.006	18.733	-0.016	-0.016	0.000	0.000	0.000	0.000
62	C	67	TYR	0	-0.009	-0.026	14.291	-0.021	-0.021	0.000	0.000	0.000	0.000
63	C	68	LYS	1	0.856	0.916	17.705	0.167	0.167	0.000	0.000	0.000	0.000
64	C	69	MET	0	-0.035	0.004	12.216	-0.039	-0.039	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.773	0.879	17.002	0.084	0.084	0.000	0.000	0.000	0.000
66	C	71	PHE	0	0.046	0.008	15.545	0.004	0.004	0.000	0.000	0.000	0.000
67	C	72	GLU	-1	-0.745	-0.853	20.029	-0.034	-0.034	0.000	0.000	0.000	0.000
68	C	73	THR	0	0.007	-0.026	22.272	0.009	0.009	0.000	0.000	0.000	0.000
69	C	74	GLY	0	0.003	0.011	23.867	0.008	0.008	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.900	0.933	24.245	0.010	0.010	0.000	0.000	0.000	0.000
71	C	76	TYR	0	-0.005	0.014	21.006	0.003	0.003	0.000	0.000	0.000	0.000
72	C	77	TRP	0	0.008	-0.014	23.920	0.008	0.008	0.000	0.000	0.000	0.000
73	C	78	ASP	-1	-0.933	-0.956	27.209	0.026	0.026	0.000	0.000	0.000	0.000
74	C	79	ALA	0	-0.007	-0.003	25.362	0.003	0.003	0.000	0.000	0.000	0.000
75	C	80	LEU	0	-0.066	-0.026	24.592	0.006	0.006	0.000	0.000	0.000	0.000
76	C	81	GLY	0	-0.010	0.012	28.311	0.000	0.000	0.000	0.000	0.000	0.000
77	C	82	GLU	-1	-0.875	-0.924	30.761	0.025	0.025	0.000	0.000	0.000	0.000
78	C	83	THR	0	0.006	0.002	30.976	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	84	CYS	0	-0.058	-0.020	28.217	0.001	0.001	0.000	0.000	0.000	0.000
80	C	85	PHE	0	-0.010	0.000	30.903	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	86	TYR	0	0.014	0.002	27.210	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	87	PRO	0	0.061	0.034	27.951	0.005	0.005	0.000	0.000	0.000	0.000
83	C	88	TYR	0	-0.004	-0.009	24.438	0.005	0.005	0.000	0.000	0.000	0.000
84	C	89	VAL	0	0.019	0.019	21.773	-0.002	-0.002	0.000	0.000	0.000	0.000
85	C	90	GLU	-1	-0.815	-0.895	21.262	-0.113	-0.113	0.000	0.000	0.000	0.000
86	C	91	ILE	0	-0.001	0.005	17.886	0.006	0.006	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.009	0.003	18.957	-0.024	-0.024	0.000	0.000	0.000	0.000
88	C	93	PHE	0	-0.015	-0.010	14.020	0.006	0.006	0.000	0.000	0.000	0.000
89	C	94	THR	0	0.031	0.002	19.077	-0.010	-0.010	0.000	0.000	0.000	0.000
90	C	95	ILE	0	-0.031	0.015	13.326	0.010	0.010	0.000	0.000	0.000	0.000
91	C	96	THR	0	0.034	0.008	16.466	-0.008	-0.008	0.000	0.000	0.000	0.000
92	C	97	ASN	0	0.048	0.043	15.629	-0.040	-0.040	0.000	0.000	0.000	0.000
93	C	98	THR	0	0.036	0.010	12.638	-0.051	-0.051	0.000	0.000	0.000	0.000
94	C	99	SER	0	-0.005	-0.019	11.170	-0.171	-0.171	0.000	0.000	0.000	0.000
95	C	100	GLN	0	0.001	0.004	10.221	-0.124	-0.124	0.000	0.000	0.000	0.000
96	C	101	HIS	0	0.028	0.019	4.415	-0.488	-0.394	-0.001	-0.007	-0.086	0.000
97	C	102	TYR	0	-0.033	-0.039	8.574	0.232	0.232	0.000	0.000	0.000	0.000
98	C	103	HIS	0	0.015	0.038	9.005	-0.102	-0.102	0.000	0.000	0.000	0.000
99	C	104	VAL	0	0.034	0.016	10.907	0.026	0.026	0.000	0.000	0.000	0.000
100	C	105	PRO	0	-0.063	0.010	13.825	0.021	0.021	0.000	0.000	0.000	0.000
101	C	106	LEU	0	0.006	0.014	15.214	-0.018	-0.018	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.012	0.021	18.168	0.020	0.020	0.000	0.000	0.000	0.000
103	C	108	LEU	0	-0.024	-0.027	20.970	-0.012	-0.012	0.000	0.000	0.000	0.000
104	C	109	SER	0	0.035	-0.007	23.535	0.011	0.011	0.000	0.000	0.000	0.000
105	C	110	ARG	1	0.823	0.884	26.954	-0.023	-0.023	0.000	0.000	0.000	0.000
106	C	111	PHE	0	0.012	-0.008	29.450	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	112	SER	0	0.031	0.039	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	113	TYR	0	-0.029	-0.013	22.872	0.007	0.007	0.000	0.000	0.000	0.000
109	C	114	SER	0	-0.009	0.006	23.082	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	115	THR	0	-0.009	-0.029	17.716	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	116	TYR	0	0.024	0.006	15.329	0.002	0.002	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.858	0.924	12.345	0.385	0.385	0.000	0.000	0.000	0.000
113	C	118	GLY	0	0.065	0.034	13.483	0.014	0.014	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.005	0.000	8.577	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:LEU)