FMO DATABASE

FMODB ID: Q12NY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-402946.945576
FMO2-HF: Nuclear repulsion	375960.570582
FMO2-HF: Total energy	-26986.374993
FMO2-MP2: Total energy	-27065.453964

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.
-22.112	-14.996	2.862	-4.261	-5.717	0.005

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 : -0.025 / q_NPA : -0.023

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	0.052	0.014	3.833	-0.203	2.088	-0.030	-1.218	-1.043	0.002
4	A	41	LYS	1	0.947	0.976	7.025	0.791	0.791	0.000	0.000	0.000	0.000
5	A	42	ARG	1	0.864	0.926	10.277	0.666	0.666	0.000	0.000	0.000	0.000
6	A	43	VAL	0	-0.050	-0.026	12.468	0.039	0.039	0.000	0.000	0.000	0.000
7	A	44	ILE	0	0.002	-0.010	15.181	0.001	0.001	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.035	-0.012	16.737	0.022	0.022	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.025	-0.025	18.290	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.023	0.002	19.858	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	48	LYS	1	0.899	0.969	19.981	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.883	0.959	21.715	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.876	-0.935	22.725	0.185	0.185	0.000	0.000	0.000	0.000
14	A	51	LYS	1	0.848	0.905	23.546	-0.269	-0.269	0.000	0.000	0.000	0.000
15	A	52	VAL	0	0.062	0.039	26.445	0.018	0.018	0.000	0.000	0.000	0.000
16	A	53	ILE	0	-0.112	-0.069	24.883	0.004	0.004	0.000	0.000	0.000	0.000
17	A	54	ASN	0	0.051	0.035	28.962	0.006	0.006	0.000	0.000	0.000	0.000
18	A	69	GLU	-1	-0.893	-0.945	27.246	0.214	0.214	0.000	0.000	0.000	0.000
19	A	70	MET	0	0.009	0.020	26.035	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	71	ARG	1	0.867	0.929	19.308	-0.398	-0.398	0.000	0.000	0.000	0.000
21	A	72	TYR	0	0.029	0.008	19.792	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	73	GLU	-1	-0.894	-0.958	17.920	0.362	0.362	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.034	0.021	15.792	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	75	SER	0	-0.007	0.000	15.905	0.063	0.063	0.000	0.000	0.000	0.000
25	A	76	PHE	0	0.008	-0.002	13.332	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	77	ARG	1	0.945	0.974	15.416	0.087	0.087	0.000	0.000	0.000	0.000
27	A	78	PRO	0	-0.015	-0.003	14.430	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	79	GLU	-1	-0.815	-0.893	16.509	-0.462	-0.462	0.000	0.000	0.000	0.000
29	A	80	ASN	0	-0.054	-0.035	18.468	0.070	0.070	0.000	0.000	0.000	0.000
30	A	81	GLY	0	0.007	-0.007	18.113	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	82	GLY	0	0.011	0.027	19.232	0.031	0.031	0.000	0.000	0.000	0.000
32	A	83	DLE	0	-0.021	-0.020	16.631	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	84	GLU	-1	-0.911	-0.956	16.667	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	85	VAL	0	0.000	0.004	11.098	0.028	0.028	0.000	0.000	0.000	0.000
35	A	86	VAL	0	0.005	0.005	14.499	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	87	PHE	0	-0.002	0.007	8.582	0.090	0.090	0.000	0.000	0.000	0.000
37	A	88	ARG	1	0.931	0.963	13.664	-0.673	-0.673	0.000	0.000	0.000	0.000
38	A	89	LEU	0	-0.034	-0.009	13.397	0.094	0.094	0.000	0.000	0.000	0.000
39	A	90	ASP	-1	-0.852	-0.929	16.095	0.416	0.416	0.000	0.000	0.000	0.000
40	A	91	ALA	0	0.064	0.007	18.735	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	92	PRO	0	-0.011	0.002	19.640	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	93	GLN	0	0.027	0.015	14.057	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	94	TYR	0	-0.010	-0.014	17.362	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	95	HIS	0	-0.041	-0.044	19.149	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	96	ALA	0	-0.006	0.020	18.008	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	97	LEU	0	-0.032	-0.002	15.010	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	98	SER	0	0.056	0.018	19.122	0.023	0.023	0.000	0.000	0.000	0.000
48	A	99	VAL	0	-0.036	-0.025	21.186	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	100	GLY	0	-0.001	0.006	21.512	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	101	ASP	-1	-0.871	-0.930	19.463	-0.135	-0.135	0.000	0.000	0.000	0.000
51	A	102	ARG	1	0.904	0.951	17.999	0.227	0.227	0.000	0.000	0.000	0.000
52	A	103	GLY	0	0.039	0.022	15.851	0.019	0.019	0.000	0.000	0.000	0.000
53	A	104	MET	0	-0.057	0.000	9.961	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	105	LEU	0	0.006	0.012	8.412	0.089	0.089	0.000	0.000	0.000	0.000
55	A	106	SER	0	-0.013	-0.018	5.448	-0.591	-0.591	0.000	0.000	0.000	0.000
56	A	107	TYR	0	-0.016	-0.018	4.251	0.229	0.431	-0.001	-0.038	-0.163	0.000
57	A	108	LYS	1	0.966	0.986	2.295	-20.090	-15.708	2.879	-2.980	-4.281	0.003
58	A	109	GLY	0	0.026	0.020	3.794	-1.313	-1.182	0.015	-0.016	-0.129	0.000
59	A	110	THR	0	0.032	-0.001	6.244	-0.375	-0.375	0.000	0.000	0.000	0.000
60	A	111	ALA	0	-0.024	-0.008	7.026	-0.352	-0.352	0.000	0.000	0.000	0.000
61	A	112	PHE	0	0.022	0.017	6.719	0.354	0.354	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.063	-0.036	4.331	0.273	0.383	-0.001	-0.009	-0.101	0.000
63	A	114	ALA	0	0.053	-0.003	7.354	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	115	PHE	0	-0.014	0.011	9.435	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	116	THR	0	-0.004	0.011	12.113	0.092	0.092	0.000	0.000	0.000	0.000
66	A	117	PRO	0	-0.002	0.005	14.213	-0.079	-0.079	0.000	0.000	0.000	0.000
67	A	118	ASP	-1	-0.793	-0.911	17.370	-0.435	-0.435	0.000	0.000	0.000	0.000
68	A	119	PRO	0	-0.028	-0.007	18.767	0.043	0.043	0.000	0.000	0.000	0.000

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