FMO DATABASE

FMODB ID: N157Q

Calculation Name: 4BWD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BWD

Chain ID: B

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	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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-246815.487174
FMO2-HF: Nuclear repulsion	222506.336171
FMO2-HF: Total energy	-24309.151003
FMO2-MP2: Total energy	-24379.22872

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:88:ALA)

Summations of interaction energy for fragment #1(B:88:ALA)

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.
-5.01	-1.008	0.335	-1.727	-2.611	0.006

Interaction energy analysis for fragmet #1(B:88:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / 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	B	90	ASN	0	-0.030	-0.025	3.028	-2.044	0.637	0.112	-1.278	-1.516	0.005
4	B	91	GLN	0	-0.024	-0.010	2.847	-2.082	-0.952	0.224	-0.401	-0.953	0.001
5	B	92	VAL	0	0.052	0.025	4.515	-0.631	-0.440	-0.001	-0.048	-0.142	0.000
6	B	93	GLU	-1	-0.913	-0.946	6.447	0.651	0.651	0.000	0.000	0.000	0.000
7	B	94	LEU	0	-0.018	-0.015	7.956	-0.105	-0.105	0.000	0.000	0.000	0.000
8	B	95	GLU	-1	-0.874	-0.915	7.911	-0.301	-0.301	0.000	0.000	0.000	0.000
9	B	96	GLU	-1	-0.946	-0.976	10.332	-0.104	-0.104	0.000	0.000	0.000	0.000
10	B	97	LYS	1	0.952	0.979	12.379	-0.448	-0.448	0.000	0.000	0.000	0.000
11	B	98	THR	0	-0.029	-0.031	12.411	-0.026	-0.026	0.000	0.000	0.000	0.000
12	B	99	ARG	1	0.870	0.930	10.882	0.034	0.034	0.000	0.000	0.000	0.000
13	B	100	LEU	0	-0.008	0.006	16.518	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	101	ILE	0	-0.024	-0.030	16.494	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	102	ASN	0	-0.029	-0.018	18.713	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	103	GLN	0	0.000	0.018	20.441	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	104	VAL	0	-0.012	-0.012	22.575	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	105	MET	0	-0.009	-0.004	22.026	0.000	0.000	0.000	0.000	0.000	0.000
19	B	106	GLU	-1	-0.840	-0.910	23.524	0.041	0.041	0.000	0.000	0.000	0.000
20	B	107	LEU	0	-0.052	-0.021	26.392	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	108	GLN	0	-0.021	-0.019	27.319	0.000	0.000	0.000	0.000	0.000	0.000
22	B	109	HIS	0	-0.002	0.010	28.966	0.001	0.001	0.000	0.000	0.000	0.000
23	B	110	THR	0	-0.022	-0.029	30.043	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	111	LEU	0	-0.037	-0.017	32.441	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	112	GLU	-1	-0.902	-0.929	33.624	0.054	0.054	0.000	0.000	0.000	0.000
26	B	113	ASP	-1	-0.808	-0.890	34.897	0.035	0.035	0.000	0.000	0.000	0.000
27	B	114	LEU	0	-0.072	-0.033	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	115	SER	0	-0.028	-0.038	37.769	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	116	ALA	0	0.064	0.045	39.508	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	117	ARG	1	0.812	0.879	38.403	-0.031	-0.031	0.000	0.000	0.000	0.000
31	B	118	VAL	0	-0.027	-0.019	42.737	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	119	ASP	-1	-0.793	-0.886	44.009	0.029	0.029	0.000	0.000	0.000	0.000
33	B	120	ALA	0	-0.004	0.017	45.604	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	121	VAL	0	0.027	0.008	47.462	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	122	LYS	1	0.802	0.885	46.011	-0.029	-0.029	0.000	0.000	0.000	0.000
36	B	123	GLU	-1	-0.904	-0.946	49.770	0.025	0.025	0.000	0.000	0.000	0.000
37	B	124	GLU	-1	-0.948	-0.977	51.532	0.017	0.017	0.000	0.000	0.000	0.000
38	B	125	ASN	0	-0.088	-0.061	52.531	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	126	LEU	0	-0.037	-0.016	52.844	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	127	LYS	1	0.884	0.939	55.940	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	128	LEU	0	0.055	0.025	56.850	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	129	LYS	1	0.916	0.961	56.069	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	130	SER	0	0.013	0.016	60.363	0.000	0.000	0.000	0.000	0.000	0.000
44	B	131	GLU	-1	-0.846	-0.923	60.944	0.016	0.016	0.000	0.000	0.000	0.000
45	B	132	ASN	0	-0.048	-0.040	62.355	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	133	GLN	0	-0.026	0.008	64.967	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	134	VAL	0	0.004	0.005	66.493	0.000	0.000	0.000	0.000	0.000	0.000
48	B	135	LEU	0	-0.009	-0.005	66.833	0.000	0.000	0.000	0.000	0.000	0.000
49	B	136	GLY	0	0.004	-0.001	69.251	0.000	0.000	0.000	0.000	0.000	0.000
50	B	137	GLN	0	-0.013	-0.007	70.843	0.000	0.000	0.000	0.000	0.000	0.000
51	B	138	TYR	0	-0.031	-0.019	72.599	0.000	0.000	0.000	0.000	0.000	0.000
52	B	139	ILE	0	0.030	0.008	72.372	0.000	0.000	0.000	0.000	0.000	0.000
53	B	140	GLU	-1	-0.930	-0.957	73.753	0.010	0.010	0.000	0.000	0.000	0.000
54	B	141	ASN	0	-0.011	-0.003	76.477	0.000	0.000	0.000	0.000	0.000	0.000
55	B	142	LEU	0	-0.041	-0.017	77.744	0.000	0.000	0.000	0.000	0.000	0.000
56	B	143	MET	0	-0.031	-0.014	78.958	0.000	0.000	0.000	0.000	0.000	0.000
57	B	144	SER	0	-0.047	-0.028	80.129	0.000	0.000	0.000	0.000	0.000	0.000
58	B	145	ALA	0	-0.025	-0.002	82.803	0.000	0.000	0.000	0.000	0.000	0.000
59	B	146	SER	0	-0.046	-0.021	84.925	0.000	0.000	0.000	0.000	0.000	0.000
60	B	147	SER	0	-0.025	-0.003	85.486	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:88:ALA)