FMO DATABASE

FMODB ID: 431LN

Calculation Name: 3Q6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-403454.525195
FMO2-HF: Nuclear repulsion	376467.418733
FMO2-HF: Total energy	-26987.106462
FMO2-MP2: Total energy	-27066.156898

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:38:LEU)

Summations of interaction energy for fragment #1(A:38: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.
-48.269	-50.029	22.777	-10.109	-10.909	0.024

Interaction energy analysis for fragmet #1(A:38:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.015

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	40	GLN	0	0.027	-0.004	3.859	0.655	2.303	-0.016	-0.791	-0.841	0.002
4	A	41	LYS	1	0.900	0.946	6.597	1.079	1.079	0.000	0.000	0.000	0.000
5	A	42	ARG	1	0.850	0.922	10.208	0.788	0.788	0.000	0.000	0.000	0.000
6	A	43	VAL	0	-0.051	-0.021	12.521	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	44	ILE	0	0.010	-0.003	15.170	0.034	0.034	0.000	0.000	0.000	0.000
8	A	45	VAL	0	0.011	0.007	16.350	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.050	-0.054	18.165	0.015	0.015	0.000	0.000	0.000	0.000
10	A	47	ASN	0	-0.040	-0.030	19.636	0.039	0.039	0.000	0.000	0.000	0.000
11	A	48	LYS	1	0.876	0.930	19.683	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.868	0.933	21.275	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.810	-0.887	22.115	0.197	0.197	0.000	0.000	0.000	0.000
14	A	51	LYS	1	0.808	0.884	22.052	-0.223	-0.223	0.000	0.000	0.000	0.000
15	A	52	VAL	0	0.069	0.039	25.956	0.023	0.023	0.000	0.000	0.000	0.000
16	A	53	ILE	0	-0.091	-0.051	24.092	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	54	ASN	0	0.038	0.032	28.117	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	69	GLU	-1	-0.850	-0.937	27.031	0.239	0.239	0.000	0.000	0.000	0.000
19	A	70	MET	0	-0.051	-0.013	25.924	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.826	0.904	18.273	-0.316	-0.316	0.000	0.000	0.000	0.000
21	A	72	TYR	0	-0.014	-0.029	19.554	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	73	GLU	-1	-0.773	-0.870	17.535	0.281	0.281	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.067	0.030	15.981	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	75	SER	0	-0.035	-0.013	15.490	0.022	0.022	0.000	0.000	0.000	0.000
25	A	76	PHE	0	0.008	0.005	13.007	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	77	ARG	1	0.891	0.943	15.003	0.189	0.189	0.000	0.000	0.000	0.000
27	A	78	PRO	0	-0.030	-0.016	14.996	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.823	-0.888	16.619	-0.615	-0.615	0.000	0.000	0.000	0.000
29	A	80	ASN	0	-0.045	-0.030	18.678	0.088	0.088	0.000	0.000	0.000	0.000
30	A	81	GLY	0	0.001	-0.012	18.700	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	82	GLY	0	0.001	0.009	19.183	0.050	0.050	0.000	0.000	0.000	0.000
32	A	83	DLE	0	0.014	0.012	17.219	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	84	GLU	-1	-0.789	-0.871	16.639	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	85	VAL	0	-0.002	0.001	10.529	0.020	0.020	0.000	0.000	0.000	0.000
35	A	86	VAL	0	0.000	0.001	13.920	0.006	0.006	0.000	0.000	0.000	0.000
36	A	87	PHE	0	0.000	0.007	7.766	0.050	0.050	0.000	0.000	0.000	0.000
37	A	88	ARG	1	0.851	0.920	13.154	-0.633	-0.633	0.000	0.000	0.000	0.000
38	A	89	LEU	0	-0.011	0.002	13.270	0.120	0.120	0.000	0.000	0.000	0.000
39	A	90	ASP	-1	-0.833	-0.911	15.942	0.560	0.560	0.000	0.000	0.000	0.000
40	A	91	ALA	0	0.070	0.029	18.553	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	92	PRO	0	0.006	-0.006	19.291	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	93	GLN	0	0.012	0.005	13.757	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	94	TYR	0	0.011	-0.001	16.997	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	95	HIS	0	-0.017	-0.019	18.834	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	96	ALA	0	-0.037	0.005	17.798	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	97	LEU	0	-0.019	0.011	14.826	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	98	SER	0	0.026	-0.017	19.015	0.030	0.030	0.000	0.000	0.000	0.000
48	A	99	VAL	0	-0.044	-0.024	20.849	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	100	GLY	0	0.015	0.017	21.641	0.005	0.005	0.000	0.000	0.000	0.000
50	A	101	ASP	-1	-0.815	-0.885	19.020	-0.144	-0.144	0.000	0.000	0.000	0.000
51	A	102	ARG	1	0.817	0.898	17.649	0.247	0.247	0.000	0.000	0.000	0.000
52	A	103	GLY	0	0.055	0.044	15.483	0.046	0.046	0.000	0.000	0.000	0.000
53	A	104	MET	0	-0.036	-0.002	9.398	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	105	LEU	0	0.008	0.023	8.339	0.128	0.128	0.000	0.000	0.000	0.000
55	A	106	SER	0	-0.006	-0.013	4.924	-0.710	-0.710	0.000	0.000	0.000	0.000
56	A	107	TYR	0	-0.001	-0.001	4.131	0.518	0.859	-0.001	-0.119	-0.221	0.000
57	A	108	LYS	1	0.924	0.913	1.885	-50.407	-53.927	22.700	-9.705	-9.475	0.022
58	A	109	GLY	0	0.043	0.033	3.038	0.875	0.476	0.094	0.525	-0.221	0.000
59	A	110	THR	0	0.034	-0.004	6.294	-0.176	-0.176	0.000	0.000	0.000	0.000
60	A	111	ALA	0	-0.014	0.010	6.308	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	112	PHE	0	0.028	0.004	6.167	0.150	0.150	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.077	-0.032	3.955	0.585	0.755	0.000	-0.019	-0.151	0.000
63	A	114	ALA	0	0.045	0.012	7.062	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	115	PHE	0	0.007	-0.010	9.030	-0.242	-0.242	0.000	0.000	0.000	0.000
65	A	116	THR	0	-0.001	0.020	11.292	0.128	0.128	0.000	0.000	0.000	0.000
66	A	117	PRO	0	-0.002	-0.002	13.476	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	118	ASP	-1	-0.788	-0.905	16.737	-0.483	-0.483	0.000	0.000	0.000	0.000
68	A	119	PRO	0	-0.037	-0.008	18.346	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:LEU)