FMO DATABASE

FMODB ID: 3QY4L

Calculation Name: 4BWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BWD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UIL1

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-250419.39834
FMO2-HF: Nuclear repulsion	225674.680629
FMO2-HF: Total energy	-24744.717712
FMO2-MP2: Total energy	-24816.082947

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:86:VAL)

Summations of interaction energy for fragment #1(A:86:VAL)

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.
-8.995	-3.452	0.773	-2.602	-3.713	0.013

Interaction energy analysis for fragmet #1(A:86:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	A	88	ALA	0	-0.063	-0.045	2.834	-5.426	-1.759	0.379	-1.894	-2.152	0.016
4	A	89	GLU	-1	-0.893	-0.936	2.464	-3.494	-1.892	0.394	-0.667	-1.329	-0.003
5	A	90	ASN	0	0.005	-0.021	4.049	-0.218	0.056	0.000	-0.041	-0.232	0.000
6	A	91	GLN	0	-0.046	-0.021	6.412	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	92	VAL	0	0.059	0.043	7.162	0.036	0.036	0.000	0.000	0.000	0.000
8	A	93	GLU	-1	-0.846	-0.926	8.316	-0.408	-0.408	0.000	0.000	0.000	0.000
9	A	94	LEU	0	-0.067	-0.033	10.116	0.030	0.030	0.000	0.000	0.000	0.000
10	A	95	GLU	-1	-0.944	-0.970	11.790	0.232	0.232	0.000	0.000	0.000	0.000
11	A	96	GLU	-1	-0.955	-0.982	12.618	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	97	LYS	1	0.908	0.946	13.257	0.393	0.393	0.000	0.000	0.000	0.000
13	A	98	THR	0	-0.022	-0.003	16.072	0.010	0.010	0.000	0.000	0.000	0.000
14	A	99	ARG	1	0.934	0.967	15.769	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	100	LEU	0	0.000	0.004	17.854	0.003	0.003	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.007	-0.004	20.375	0.002	0.002	0.000	0.000	0.000	0.000
17	A	102	ASN	0	0.023	0.001	22.110	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	103	GLN	0	0.035	0.030	23.669	0.002	0.002	0.000	0.000	0.000	0.000
19	A	104	VAL	0	-0.031	-0.021	24.612	0.002	0.002	0.000	0.000	0.000	0.000
20	A	105	MET	0	-0.028	-0.013	26.266	0.001	0.001	0.000	0.000	0.000	0.000
21	A	106	GLU	-1	-0.902	-0.951	27.777	0.000	0.000	0.000	0.000	0.000	0.000
22	A	107	LEU	0	-0.073	-0.032	28.007	0.002	0.002	0.000	0.000	0.000	0.000
23	A	108	GLN	0	-0.054	-0.028	30.961	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	109	HIS	0	0.017	0.011	32.547	0.002	0.002	0.000	0.000	0.000	0.000
25	A	110	THR	0	0.000	0.007	33.699	0.003	0.003	0.000	0.000	0.000	0.000
26	A	111	LEU	0	-0.063	-0.034	35.075	0.001	0.001	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.874	-0.948	36.578	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	113	ASP	-1	-0.905	-0.945	38.563	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.098	-0.051	40.050	0.001	0.001	0.000	0.000	0.000	0.000
30	A	115	SER	0	-0.013	-0.026	40.642	0.000	0.000	0.000	0.000	0.000	0.000
31	A	116	ALA	0	-0.003	0.014	43.089	0.000	0.000	0.000	0.000	0.000	0.000
32	A	117	ARG	1	0.922	0.957	44.087	0.010	0.010	0.000	0.000	0.000	0.000
33	A	118	VAL	0	-0.023	0.002	45.080	0.001	0.001	0.000	0.000	0.000	0.000
34	A	119	ASP	-1	-0.873	-0.947	47.824	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.015	-0.009	50.611	0.001	0.001	0.000	0.000	0.000	0.000
36	A	121	VAL	0	0.011	0.011	49.035	0.001	0.001	0.000	0.000	0.000	0.000
37	A	122	LYS	1	0.921	0.945	50.634	0.017	0.017	0.000	0.000	0.000	0.000
38	A	123	GLU	-1	-0.914	-0.940	53.722	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	124	GLU	-1	-0.945	-0.970	55.079	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	125	ASN	0	-0.032	-0.024	55.173	0.000	0.000	0.000	0.000	0.000	0.000
41	A	126	LEU	0	0.022	-0.001	57.212	0.000	0.000	0.000	0.000	0.000	0.000
42	A	127	LYS	1	0.956	0.986	59.956	0.008	0.008	0.000	0.000	0.000	0.000
43	A	128	LEU	0	0.069	0.032	57.916	0.000	0.000	0.000	0.000	0.000	0.000
44	A	129	LYS	1	0.891	0.947	58.442	0.009	0.009	0.000	0.000	0.000	0.000
45	A	130	SER	0	-0.007	0.007	62.994	0.000	0.000	0.000	0.000	0.000	0.000
46	A	131	GLU	-1	-0.960	-0.979	64.575	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	132	ASN	0	-0.017	-0.003	64.645	0.001	0.001	0.000	0.000	0.000	0.000
48	A	133	GLN	0	-0.021	-0.007	66.737	0.000	0.000	0.000	0.000	0.000	0.000
49	A	134	VAL	0	0.006	-0.001	68.963	0.000	0.000	0.000	0.000	0.000	0.000
50	A	135	LEU	0	-0.007	-0.010	68.141	0.000	0.000	0.000	0.000	0.000	0.000
51	A	136	GLY	0	0.012	0.005	70.718	0.000	0.000	0.000	0.000	0.000	0.000
52	A	137	GLN	0	-0.010	0.000	72.228	0.000	0.000	0.000	0.000	0.000	0.000
53	A	138	TYR	0	-0.035	-0.017	74.752	0.000	0.000	0.000	0.000	0.000	0.000
54	A	139	ILE	0	0.006	-0.009	72.917	0.000	0.000	0.000	0.000	0.000	0.000
55	A	140	GLU	-1	-0.917	-0.955	76.489	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	141	ASN	0	-0.015	-0.017	78.225	0.000	0.000	0.000	0.000	0.000	0.000
57	A	142	LEU	0	-0.045	-0.019	78.579	0.000	0.000	0.000	0.000	0.000	0.000
58	A	143	MET	0	-0.033	-0.021	78.519	0.000	0.000	0.000	0.000	0.000	0.000
59	A	144	SER	0	-0.055	-0.006	81.981	0.000	0.000	0.000	0.000	0.000	0.000
60	A	145	ALA	0	-0.020	-0.001	84.291	0.000	0.000	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.066	-0.025	85.710	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:VAL)