FMO DATABASE

FMODB ID: 823NY

Calculation Name: 3Q4H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: B

ChEMBL ID:

UniProt ID: A0QQ43

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-432752.932973
FMO2-HF: Nuclear repulsion	400448.336614
FMO2-HF: Total energy	-32304.596358
FMO2-MP2: Total energy	-32393.743942

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(B:7:ASN)

Summations of interaction energy for fragment #1(B:7:ASN)

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.
-18.69	-15.191	10.341	-5.719	-8.119	0.041

Interaction energy analysis for fragmet #1(B:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.028

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

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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	B	9	PRO	0	0.034	0.009	2.506	-4.134	-0.725	2.109	-2.274	-3.243	0.017
4	B	10	ALA	0	0.029	0.019	1.934	-9.444	-10.519	8.170	-3.023	-4.072	0.022
5	B	11	MET	0	-0.017	0.005	3.256	-3.869	-2.704	0.062	-0.422	-0.804	0.002
6	B	12	LEU	0	0.049	0.031	5.597	-0.059	-0.059	0.000	0.000	0.000	0.000
7	B	13	ALA	0	-0.025	-0.005	6.641	-0.443	-0.443	0.000	0.000	0.000	0.000
8	B	14	HIS	0	0.015	-0.008	6.800	-0.425	-0.425	0.000	0.000	0.000	0.000
9	B	15	ALA	0	0.022	0.022	9.890	-0.125	-0.125	0.000	0.000	0.000	0.000
10	B	16	ALA	0	0.005	0.007	11.409	-0.082	-0.082	0.000	0.000	0.000	0.000
11	B	17	GLU	-1	-0.875	-0.915	12.534	-0.114	-0.114	0.000	0.000	0.000	0.000
12	B	18	MET	0	0.000	-0.007	13.519	-0.074	-0.074	0.000	0.000	0.000	0.000
13	B	19	ASN	0	-0.027	-0.021	15.227	-0.059	-0.059	0.000	0.000	0.000	0.000
14	B	20	THR	0	-0.034	-0.015	16.687	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	21	TYR	0	-0.060	-0.041	16.436	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	22	SER	0	-0.025	-0.026	19.403	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.046	-0.014	21.834	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	24	ALA	0	0.001	-0.005	23.220	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	25	LEU	0	0.016	0.005	22.902	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	26	HIS	0	0.015	0.006	26.231	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	27	ALA	0	-0.038	-0.016	27.871	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	28	VAL	0	0.043	0.016	28.914	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	29	GLY	0	0.036	0.015	30.349	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	30	ALA	0	-0.004	0.000	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	31	ASP	-1	-0.952	-0.965	33.776	0.030	0.030	0.000	0.000	0.000	0.000
26	B	32	ILE	0	0.036	0.009	33.418	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.043	-0.004	36.360	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	34	ALA	0	0.009	0.006	38.239	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	35	GLU	-1	-0.876	-0.943	39.520	0.016	0.016	0.000	0.000	0.000	0.000
30	B	36	GLN	0	-0.048	-0.019	40.706	0.000	0.000	0.000	0.000	0.000	0.000
31	B	37	HIS	0	-0.035	-0.021	42.524	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	38	ALA	0	-0.031	-0.015	44.109	0.000	0.000	0.000	0.000	0.000	0.000
33	B	39	LEU	0	-0.014	-0.008	43.518	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.022	0.016	46.942	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	41	SER	0	-0.077	-0.041	48.480	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	42	ALA	0	-0.011	-0.002	49.374	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	43	TRP	0	0.014	0.010	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	GLN	0	-0.050	-0.044	49.647	0.000	0.000	0.000	0.000	0.000	0.000
39	B	45	GLY	0	0.005	0.014	49.769	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	46	ASP	-1	-0.870	-0.925	47.488	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	47	THR	0	-0.050	-0.032	45.595	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	48	GLY	0	-0.037	-0.021	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	49	MET	0	-0.052	-0.015	42.370	0.002	0.002	0.000	0.000	0.000	0.000
44	B	50	THR	0	0.036	0.013	47.691	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	TYR	0	0.070	0.036	46.235	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	52	GLN	0	0.063	0.021	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	53	ALA	0	-0.037	-0.005	44.742	0.000	0.000	0.000	0.000	0.000	0.000
48	B	54	TRP	0	0.053	0.018	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	55	GLN	0	-0.043	-0.028	40.612	0.001	0.001	0.000	0.000	0.000	0.000
50	B	56	ALA	0	-0.014	-0.007	40.062	0.001	0.001	0.000	0.000	0.000	0.000
51	B	57	GLN	0	-0.011	-0.017	38.989	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	58	TRP	0	-0.007	0.000	33.177	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	59	ASN	0	-0.025	-0.030	34.967	0.002	0.002	0.000	0.000	0.000	0.000
54	B	60	GLN	0	-0.026	-0.009	34.383	0.004	0.004	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.041	0.017	32.955	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.005	0.004	28.814	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	63	GLU	-1	-0.809	-0.867	29.409	0.010	0.010	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.964	-0.980	28.740	-0.048	-0.048	0.000	0.000	0.000	0.000
59	B	65	LEU	0	0.005	0.009	25.652	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	66	VAL	0	-0.010	-0.006	25.027	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.785	0.858	23.952	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	68	ALA	0	0.016	0.016	23.328	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	69	TYR	0	0.004	-0.006	17.796	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	70	ARG	1	0.971	0.977	19.126	-0.076	-0.076	0.000	0.000	0.000	0.000
65	B	71	ALA	0	-0.003	0.024	19.212	0.004	0.004	0.000	0.000	0.000	0.000
66	B	72	MET	0	-0.020	0.008	16.379	-0.034	-0.034	0.000	0.000	0.000	0.000
67	B	73	ALA	0	0.040	0.021	14.863	-0.047	-0.047	0.000	0.000	0.000	0.000
68	B	74	THR	0	-0.017	-0.024	14.493	0.021	0.021	0.000	0.000	0.000	0.000
69	B	75	THR	0	-0.058	-0.042	14.670	0.003	0.003	0.000	0.000	0.000	0.000
70	B	76	HIS	0	-0.039	-0.024	7.810	-0.167	-0.167	0.000	0.000	0.000	0.000
71	B	77	GLU	-1	-0.863	-0.928	10.491	0.302	0.302	0.000	0.000	0.000	0.000
72	B	78	GLN	0	-0.009	-0.011	11.824	0.044	0.044	0.000	0.000	0.000	0.000
73	B	79	ASN	0	-0.043	-0.020	9.038	-0.179	-0.179	0.000	0.000	0.000	0.000
74	B	80	THR	0	0.040	-0.013	6.825	-0.238	-0.238	0.000	0.000	0.000	0.000
75	B	81	MET	0	-0.032	-0.022	8.078	0.017	0.017	0.000	0.000	0.000	0.000
76	B	82	ALA	0	0.029	0.028	10.724	0.034	0.034	0.000	0.000	0.000	0.000
77	B	83	MET	0	-0.105	-0.024	5.833	0.087	0.087	0.000	0.000	0.000	0.000
78	B	84	SER	0	0.000	-0.003	6.984	-0.018	-0.018	0.000	0.000	0.000	0.000
79	B	85	ALA	0	-0.020	0.006	7.763	0.118	0.118	0.000	0.000	0.000	0.000
80	B	86	ARG	1	0.841	0.908	9.259	0.449	0.449	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASN)