FMO DATABASE

FMODB ID: YZG32

Calculation Name: 3QHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHS

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6X3

Base Structure: X-ray

Registration Date: 2023-09-19

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-396771.177131
FMO2-HF: Nuclear repulsion	370475.937753
FMO2-HF: Total energy	-26295.239378
FMO2-MP2: Total energy	-26373.4685

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-5.095	-1.334	0.674	-1.92	-2.513	-0.006

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.020

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	7	LEU	0	0.075	0.020	2.613	-6.670	-3.113	0.676	-1.912	-2.320	-0.006
4	A	8	GLN	0	0.014	0.006	5.248	-0.030	0.072	-0.001	-0.003	-0.098	0.000
5	A	9	ASP	-1	-0.798	-0.868	5.327	3.703	3.703	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.020	0.002	4.506	-0.516	-0.414	-0.001	-0.005	-0.095	0.000
7	A	11	PHE	0	0.010	0.015	7.448	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.026	0.016	10.055	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	13	ASN	0	0.008	-0.003	9.072	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.014	0.009	11.473	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.002	-0.004	13.279	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.892	0.952	13.497	-0.394	-0.394	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.820	0.901	13.174	0.275	0.275	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.875	-0.925	16.975	-0.226	-0.226	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.880	0.950	19.369	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.024	-0.001	18.607	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.012	-0.006	21.018	0.026	0.026	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.021	0.032	18.421	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.012	-0.018	21.766	0.011	0.011	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.010	-0.015	19.459	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.037	0.018	21.832	0.002	0.002	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.048	0.021	22.443	0.015	0.015	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.011	-0.005	22.549	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.012	-0.012	25.058	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.013	0.018	27.518	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.025	0.001	28.585	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.869	0.934	25.819	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.007	0.012	24.573	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	GLN	0	0.028	0.012	24.791	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.034	0.020	24.984	0.013	0.013	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.016	0.003	21.835	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.017	0.007	15.827	0.021	0.021	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.783	-0.858	19.236	0.173	0.173	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.041	-0.039	16.494	0.014	0.014	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.062	-0.035	9.642	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.724	-0.843	13.769	0.971	0.971	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.001	0.004	11.593	0.144	0.144	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.038	-0.026	12.735	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.015	-0.007	16.155	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.005	-0.013	15.360	0.105	0.105	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.009	0.009	17.763	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.018	0.000	20.454	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.853	0.906	22.506	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	48	ASN	0	0.013	-0.011	24.956	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	49	THR	0	0.000	0.016	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.016	0.002	29.643	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.062	-0.049	24.648	0.009	0.009	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.002	0.010	25.386	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	53	MET	0	0.022	0.010	21.654	0.026	0.026	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.014	0.001	21.033	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.049	0.016	20.011	0.041	0.041	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.873	0.914	11.701	-1.157	-1.157	0.000	0.000	0.000	0.000
53	A	57	HIS	0	-0.006	0.006	17.926	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.036	0.023	19.586	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.061	-0.026	17.978	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.032	-0.002	19.124	0.007	0.007	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.010	-0.015	17.750	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.003	0.000	15.681	0.029	0.029	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.004	-0.003	17.185	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.012	0.005	16.569	0.023	0.023	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.064	-0.041	19.526	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.972	0.986	20.673	0.135	0.135	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.032	0.013	19.538	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.007	-0.010	15.122	0.021	0.021	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.006	-0.016	14.899	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	70	HIS	0	-0.078	-0.045	10.264	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	71	HIS	0	0.077	0.076	8.848	-0.231	-0.231	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)