FMO DATABASE

FMODB ID: 6YZJZ

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	OptH
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	-913485.372922
FMO2-HF: Nuclear repulsion	868744.610039
FMO2-HF: Total energy	-44740.762883
FMO2-MP2: Total energy	-44871.377579

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.
-0.189	1.587	0.01	-0.775	-1.012	0.001

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 : 0.007 / q_NPA : -0.012

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	-0.019	0.003	3.555	-1.534	0.174	0.011	-0.769	-0.950	0.001
4	C	9	LEU	0	0.002	0.016	5.946	0.506	0.506	0.000	0.000	0.000	0.000
5	C	10	SER	0	0.001	0.011	5.676	-0.049	-0.049	0.000	0.000	0.000	0.000
6	C	11	THR	0	0.039	-0.011	7.531	0.063	0.063	0.000	0.000	0.000	0.000
7	C	12	HIS	0	-0.048	-0.038	9.841	-0.038	-0.038	0.000	0.000	0.000	0.000
8	C	13	VAL	0	-0.017	0.005	12.425	-0.017	-0.017	0.000	0.000	0.000	0.000
9	C	14	LEU	0	0.019	0.013	15.863	0.015	0.015	0.000	0.000	0.000	0.000
10	C	15	ASN	0	0.020	0.020	18.324	-0.011	-0.011	0.000	0.000	0.000	0.000
11	C	16	ILE	0	-0.014	-0.031	21.727	0.000	0.000	0.000	0.000	0.000	0.000
12	C	17	ALA	0	-0.035	-0.012	23.761	0.000	0.000	0.000	0.000	0.000	0.000
13	C	18	GLN	0	0.009	-0.008	25.010	0.001	0.001	0.000	0.000	0.000	0.000
14	C	19	GLY	0	-0.013	0.014	23.089	0.002	0.002	0.000	0.000	0.000	0.000
15	C	20	VAL	0	-0.023	-0.003	20.463	0.001	0.001	0.000	0.000	0.000	0.000
16	C	21	PRO	0	0.040	0.016	15.399	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	22	GLY	0	0.000	-0.002	16.961	0.011	0.011	0.000	0.000	0.000	0.000
18	C	23	ALA	0	-0.009	0.029	16.238	0.004	0.004	0.000	0.000	0.000	0.000
19	C	24	ASN	0	0.022	-0.004	16.561	0.006	0.006	0.000	0.000	0.000	0.000
20	C	25	MET	0	-0.019	0.008	17.160	-0.016	-0.016	0.000	0.000	0.000	0.000
21	C	26	THR	0	-0.010	-0.003	16.789	0.018	0.018	0.000	0.000	0.000	0.000
22	C	27	ILE	0	-0.014	-0.012	13.500	-0.032	-0.032	0.000	0.000	0.000	0.000
23	C	28	VAL	0	-0.006	0.000	16.042	0.035	0.035	0.000	0.000	0.000	0.000
24	C	29	LEU	0	-0.042	-0.011	11.961	-0.038	-0.038	0.000	0.000	0.000	0.000
25	C	30	HIS	0	0.012	0.005	15.848	0.037	0.037	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.853	0.917	14.533	0.102	0.102	0.000	0.000	0.000	0.000
27	C	32	LEU	0	-0.045	-0.016	19.091	0.022	0.022	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.900	-0.944	22.228	-0.042	-0.042	0.000	0.000	0.000	0.000
29	C	34	PRO	0	-0.023	-0.010	22.709	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	35	VAL	0	-0.021	-0.006	25.471	0.000	0.000	0.000	0.000	0.000	0.000
31	C	36	SER	0	-0.018	-0.002	27.885	0.002	0.002	0.000	0.000	0.000	0.000
32	C	37	SER	0	0.038	0.000	28.460	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	38	ALA	0	-0.024	-0.001	26.796	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	39	TRP	0	0.012	-0.004	20.608	-0.010	-0.010	0.000	0.000	0.000	0.000
35	C	40	ASN	0	0.012	0.005	21.208	0.022	0.022	0.000	0.000	0.000	0.000
36	C	41	ILE	0	0.030	0.006	18.013	-0.019	-0.019	0.000	0.000	0.000	0.000
37	C	42	LEU	0	-0.076	-0.036	13.991	0.008	0.008	0.000	0.000	0.000	0.000
38	C	43	THR	0	-0.020	-0.005	11.274	0.051	0.051	0.000	0.000	0.000	0.000
39	C	44	THR	0	0.004	0.002	14.227	-0.060	-0.060	0.000	0.000	0.000	0.000
40	C	45	GLY	0	0.024	0.007	13.198	0.062	0.062	0.000	0.000	0.000	0.000
41	C	46	ILE	0	-0.005	-0.005	13.602	-0.050	-0.050	0.000	0.000	0.000	0.000
42	C	47	THR	0	-0.071	-0.048	12.629	0.048	0.048	0.000	0.000	0.000	0.000
43	C	48	ASN	0	0.053	0.018	8.915	-0.054	-0.054	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.822	-0.933	13.060	0.112	0.112	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.917	-0.950	10.956	-0.079	-0.079	0.000	0.000	0.000	0.000
46	C	51	GLY	0	0.020	0.018	12.837	-0.043	-0.043	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.864	0.928	7.704	0.146	0.146	0.000	0.000	0.000	0.000
48	C	53	CYS	0	0.019	0.003	8.805	0.075	0.075	0.000	0.000	0.000	0.000
49	C	54	PRO	0	-0.023	-0.008	4.739	-0.168	-0.100	-0.001	-0.006	-0.062	0.000
50	C	55	GLY	0	0.017	0.003	4.867	0.062	0.062	0.000	0.000	0.000	0.000
51	C	56	LEU	0	-0.021	0.001	6.072	-0.061	-0.061	0.000	0.000	0.000	0.000
52	C	57	ILE	0	0.017	0.004	7.186	0.087	0.087	0.000	0.000	0.000	0.000
53	C	58	THR	0	0.048	0.019	6.473	-0.348	-0.348	0.000	0.000	0.000	0.000
54	C	59	LYS	1	0.965	0.961	5.291	0.946	0.946	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.916	-0.962	7.096	0.153	0.153	0.000	0.000	0.000	0.000
56	C	61	ASN	0	0.036	0.034	10.113	-0.023	-0.023	0.000	0.000	0.000	0.000
57	C	62	PHE	0	-0.015	0.003	9.493	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.039	0.031	11.519	-0.056	-0.056	0.000	0.000	0.000	0.000
59	C	64	ALA	0	0.009	0.022	14.973	-0.018	-0.018	0.000	0.000	0.000	0.000
60	C	65	GLY	0	0.035	0.015	17.562	0.037	0.037	0.000	0.000	0.000	0.000
61	C	66	VAL	0	0.002	0.007	18.970	-0.030	-0.030	0.000	0.000	0.000	0.000
62	C	67	TYR	0	-0.003	-0.036	14.435	0.019	0.019	0.000	0.000	0.000	0.000
63	C	68	LYS	1	0.897	0.964	17.930	0.053	0.053	0.000	0.000	0.000	0.000
64	C	69	MET	0	-0.032	-0.005	12.474	-0.011	-0.011	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.842	0.918	17.163	0.002	0.002	0.000	0.000	0.000	0.000
66	C	71	PHE	0	0.017	0.004	15.457	0.019	0.019	0.000	0.000	0.000	0.000
67	C	72	GLU	-1	-0.824	-0.913	19.901	0.016	0.016	0.000	0.000	0.000	0.000
68	C	73	THR	0	0.013	-0.018	22.158	0.007	0.007	0.000	0.000	0.000	0.000
69	C	74	GLY	0	0.001	0.008	23.921	0.003	0.003	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.938	0.963	24.534	-0.040	-0.040	0.000	0.000	0.000	0.000
71	C	76	TYR	0	0.017	0.018	20.706	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	77	TRP	0	0.017	-0.013	23.937	0.002	0.002	0.000	0.000	0.000	0.000
73	C	78	ASP	-1	-0.924	-0.948	27.020	0.032	0.032	0.000	0.000	0.000	0.000
74	C	79	ALA	0	-0.007	0.007	25.521	0.002	0.002	0.000	0.000	0.000	0.000
75	C	80	LEU	0	-0.082	-0.038	24.143	0.002	0.002	0.000	0.000	0.000	0.000
76	C	81	GLY	0	-0.004	0.016	28.245	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	82	GLU	-1	-0.988	-0.999	30.111	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	83	THR	0	0.007	0.001	30.852	0.001	0.001	0.000	0.000	0.000	0.000
79	C	84	CYS	0	-0.041	-0.024	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
80	C	85	PHE	0	-0.018	-0.004	30.411	0.002	0.002	0.000	0.000	0.000	0.000
81	C	86	TYR	0	0.016	-0.002	27.262	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	87	PRO	0	0.052	0.030	28.020	0.003	0.003	0.000	0.000	0.000	0.000
83	C	88	TYR	0	0.003	-0.005	24.277	0.010	0.010	0.000	0.000	0.000	0.000
84	C	89	VAL	0	0.006	0.014	21.754	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	90	GLU	-1	-0.867	-0.950	21.338	-0.038	-0.038	0.000	0.000	0.000	0.000
86	C	91	ILE	0	-0.004	0.008	17.794	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.015	-0.002	19.136	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	93	PHE	0	-0.014	-0.008	13.950	-0.010	-0.010	0.000	0.000	0.000	0.000
89	C	94	THR	0	0.021	0.008	18.872	0.009	0.009	0.000	0.000	0.000	0.000
90	C	95	ILE	0	-0.041	-0.002	13.956	-0.024	-0.024	0.000	0.000	0.000	0.000
91	C	96	THR	0	0.025	0.004	16.925	0.013	0.013	0.000	0.000	0.000	0.000
92	C	97	ASN	0	0.060	0.062	15.127	-0.038	-0.038	0.000	0.000	0.000	0.000
93	C	98	THR	0	0.058	0.005	12.673	-0.087	-0.087	0.000	0.000	0.000	0.000
94	C	99	SER	0	-0.090	-0.073	11.240	-0.139	-0.139	0.000	0.000	0.000	0.000
95	C	100	GLN	0	-0.013	-0.005	10.679	-0.099	-0.099	0.000	0.000	0.000	0.000
96	C	101	HIS	0	0.013	0.005	4.888	-0.384	-0.384	0.000	0.000	0.000	0.000
97	C	102	TYR	0	-0.046	-0.037	8.776	0.257	0.257	0.000	0.000	0.000	0.000
98	C	103	HIS	0	0.021	0.029	9.302	-0.143	-0.143	0.000	0.000	0.000	0.000
99	C	104	VAL	0	0.029	0.010	10.706	0.051	0.051	0.000	0.000	0.000	0.000
100	C	105	PRO	0	-0.030	0.012	13.542	0.035	0.035	0.000	0.000	0.000	0.000
101	C	106	LEU	0	0.000	0.019	14.901	0.007	0.007	0.000	0.000	0.000	0.000
102	C	107	LEU	0	-0.017	0.001	18.187	0.009	0.009	0.000	0.000	0.000	0.000
103	C	108	LEU	0	0.012	-0.005	20.527	0.001	0.001	0.000	0.000	0.000	0.000
104	C	109	SER	0	0.051	0.036	23.020	0.005	0.005	0.000	0.000	0.000	0.000
105	C	110	ARG	1	0.937	0.968	26.411	0.009	0.009	0.000	0.000	0.000	0.000
106	C	111	PHE	0	-0.013	-0.019	29.032	0.002	0.002	0.000	0.000	0.000	0.000
107	C	112	SER	0	-0.036	-0.016	27.663	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	113	TYR	0	0.016	-0.005	23.032	0.001	0.001	0.000	0.000	0.000	0.000
109	C	114	SER	0	0.001	0.016	22.790	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	115	THR	0	0.003	-0.023	17.675	-0.009	-0.009	0.000	0.000	0.000	0.000
111	C	116	TYR	0	0.007	0.002	15.591	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.924	0.980	13.299	0.494	0.494	0.000	0.000	0.000	0.000
113	C	118	GLY	0	0.045	0.016	13.542	0.018	0.018	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.018	-0.011	8.634	-0.003	-0.003	0.000	0.000	0.000	0.000

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