FMO DATABASE

FMODB ID: ZY4NN

Calculation Name: 3Q6C-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: G

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	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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395888.684139
FMO2-HF: Nuclear repulsion	369315.640704
FMO2-HF: Total energy	-26573.043435
FMO2-MP2: Total energy	-26650.89589

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(G:38:LEU)

Summations of interaction energy for fragment #1(G: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.
-40.433	-31.09	10.614	-6.976	-12.979	0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.018

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	G	40	GLN	0	0.009	-0.017	3.067	-2.393	1.228	0.232	-1.543	-2.310	-0.004
4	G	41	LYS	1	0.938	0.968	4.863	1.780	1.823	-0.001	-0.006	-0.035	0.000
5	G	42	ARG	1	1.025	1.019	8.558	1.033	1.033	0.000	0.000	0.000	0.000
6	G	43	VAL	0	-0.056	-0.033	10.811	0.051	0.051	0.000	0.000	0.000	0.000
7	G	44	ILE	0	0.043	0.036	13.419	0.019	0.019	0.000	0.000	0.000	0.000
8	G	45	VAL	0	-0.043	-0.004	14.318	-0.004	-0.004	0.000	0.000	0.000	0.000
9	G	46	SER	0	-0.003	-0.034	16.447	0.036	0.036	0.000	0.000	0.000	0.000
10	G	47	ASN	0	0.004	0.002	18.365	0.023	0.023	0.000	0.000	0.000	0.000
11	G	48	LYS	1	0.840	0.927	18.082	0.146	0.146	0.000	0.000	0.000	0.000
12	G	49	ARG	1	0.858	0.924	20.026	0.050	0.050	0.000	0.000	0.000	0.000
13	G	50	GLU	-1	-0.800	-0.896	20.944	-0.012	-0.012	0.000	0.000	0.000	0.000
14	G	51	LYS	1	0.831	0.901	23.423	-0.042	-0.042	0.000	0.000	0.000	0.000
15	G	52	VAL	0	0.128	0.069	24.995	0.010	0.010	0.000	0.000	0.000	0.000
16	G	53	ILE	0	-0.044	-0.009	23.301	-0.003	-0.003	0.000	0.000	0.000	0.000
17	G	69	GLU	-1	-0.910	-0.962	25.138	0.069	0.069	0.000	0.000	0.000	0.000
18	G	70	MET	0	0.010	0.015	23.567	-0.010	-0.010	0.000	0.000	0.000	0.000
19	G	71	ARG	1	0.872	0.934	19.306	-0.087	-0.087	0.000	0.000	0.000	0.000
20	G	72	TYR	0	-0.056	-0.031	18.017	-0.012	-0.012	0.000	0.000	0.000	0.000
21	G	73	GLU	-1	-0.873	-0.937	16.502	0.020	0.020	0.000	0.000	0.000	0.000
22	G	74	ALA	0	0.014	0.010	14.082	-0.012	-0.012	0.000	0.000	0.000	0.000
23	G	75	SER	0	-0.004	-0.016	14.737	0.005	0.005	0.000	0.000	0.000	0.000
24	G	76	PHE	0	0.013	0.009	11.334	-0.034	-0.034	0.000	0.000	0.000	0.000
25	G	77	ARG	1	0.894	0.935	14.314	0.486	0.486	0.000	0.000	0.000	0.000
26	G	78	PRO	0	-0.051	-0.039	13.167	-0.059	-0.059	0.000	0.000	0.000	0.000
27	G	79	GLU	-1	-0.834	-0.917	14.677	-0.475	-0.475	0.000	0.000	0.000	0.000
28	G	80	ASN	0	-0.110	-0.034	14.982	0.016	0.016	0.000	0.000	0.000	0.000
29	G	81	GLY	0	0.064	0.012	16.818	0.062	0.062	0.000	0.000	0.000	0.000
30	G	82	GLY	0	-0.014	0.011	18.403	-0.005	-0.005	0.000	0.000	0.000	0.000
31	G	83	DLE	0	-0.006	0.000	14.777	-0.076	-0.076	0.000	0.000	0.000	0.000
32	G	84	GLU	-1	-0.853	-0.916	15.034	-0.427	-0.427	0.000	0.000	0.000	0.000
33	G	85	VAL	0	-0.020	0.003	11.157	0.050	0.050	0.000	0.000	0.000	0.000
34	G	86	VAL	0	0.019	0.008	14.002	-0.015	-0.015	0.000	0.000	0.000	0.000
35	G	87	PHE	0	-0.024	-0.017	8.205	0.029	0.029	0.000	0.000	0.000	0.000
36	G	88	ARG	1	0.904	0.961	11.011	-0.510	-0.510	0.000	0.000	0.000	0.000
37	G	89	LEU	0	-0.011	-0.009	11.413	0.021	0.021	0.000	0.000	0.000	0.000
38	G	90	ASP	-1	-0.839	-0.918	14.439	0.184	0.184	0.000	0.000	0.000	0.000
39	G	91	ALA	0	0.058	0.021	16.641	-0.036	-0.036	0.000	0.000	0.000	0.000
40	G	92	PRO	0	-0.007	0.000	16.331	-0.033	-0.033	0.000	0.000	0.000	0.000
41	G	93	GLN	0	0.026	0.007	10.943	-0.074	-0.074	0.000	0.000	0.000	0.000
42	G	94	TYR	0	0.002	-0.016	14.468	-0.068	-0.068	0.000	0.000	0.000	0.000
43	G	95	HIS	0	-0.018	-0.030	16.891	-0.050	-0.050	0.000	0.000	0.000	0.000
44	G	96	ALA	0	-0.029	0.008	15.300	-0.013	-0.013	0.000	0.000	0.000	0.000
45	G	97	LEU	0	-0.038	-0.004	12.492	-0.051	-0.051	0.000	0.000	0.000	0.000
46	G	98	SER	0	0.066	0.039	16.573	0.055	0.055	0.000	0.000	0.000	0.000
47	G	99	VAL	0	-0.046	-0.028	18.524	-0.039	-0.039	0.000	0.000	0.000	0.000
48	G	100	GLY	0	-0.005	-0.004	19.442	0.022	0.022	0.000	0.000	0.000	0.000
49	G	101	ASP	-1	-0.878	-0.942	16.576	-0.364	-0.364	0.000	0.000	0.000	0.000
50	G	102	ARG	1	0.918	0.961	15.978	0.368	0.368	0.000	0.000	0.000	0.000
51	G	103	GLY	0	0.102	0.044	12.495	0.059	0.059	0.000	0.000	0.000	0.000
52	G	104	MET	0	-0.071	-0.018	6.680	-0.129	-0.129	0.000	0.000	0.000	0.000
53	G	105	LEU	0	-0.005	0.008	7.097	-0.009	-0.009	0.000	0.000	0.000	0.000
54	G	106	SER	0	-0.009	-0.001	2.457	-1.666	-1.027	0.635	-0.279	-0.995	0.001
55	G	107	TYR	0	0.021	0.010	3.292	-0.290	0.868	0.177	-0.325	-1.010	-0.002
56	G	108	LYS	1	0.964	0.966	2.235	-35.643	-32.493	8.070	-4.487	-6.732	0.017
57	G	109	GLY	0	0.028	0.027	3.652	-0.398	-0.238	0.020	-0.023	-0.157	0.000
58	G	110	THR	0	0.028	0.006	6.911	-0.432	-0.432	0.000	0.000	0.000	0.000
59	G	111	ALA	0	-0.052	-0.026	6.567	-0.231	-0.231	0.000	0.000	0.000	0.000
60	G	112	PHE	0	0.063	0.040	5.628	0.037	0.037	0.000	0.000	0.000	0.000
61	G	113	VAL	0	-0.062	-0.041	2.601	-0.444	0.066	1.482	-0.307	-1.685	0.000
62	G	114	ALA	0	0.031	0.009	4.696	0.057	0.119	-0.001	-0.006	-0.055	0.000
63	G	115	PHE	0	-0.006	-0.010	6.548	-0.392	-0.392	0.000	0.000	0.000	0.000
64	G	116	THR	0	-0.024	-0.007	7.485	0.168	0.168	0.000	0.000	0.000	0.000
65	G	117	PRO	0	0.011	0.017	10.001	-0.094	-0.094	0.000	0.000	0.000	0.000
66	G	118	ASP	-1	-0.901	-0.959	13.604	-0.726	-0.726	0.000	0.000	0.000	0.000
67	G	119	PRO	0	-0.038	-0.016	15.447	0.069	0.069	0.000	0.000	0.000	0.000

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