FMO DATABASE

FMODB ID: LJ869

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

Total energy (hartree)

FMO2-HF: Electronic energy	-250858.349057
FMO2-HF: Nuclear repulsion	226113.116908
FMO2-HF: Total energy	-24745.232149
FMO2-MP2: Total energy	-24816.58286

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.
-8.778	-3.043	0.856	-2.719	-3.873	0.011

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 : -0.010 / 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

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	88	ALA	0	-0.055	-0.038	2.839	-5.465	-1.722	0.373	-1.940	-2.176	0.015
4	A	89	GLU	-1	-0.905	-0.948	2.410	-3.775	-2.128	0.483	-0.732	-1.399	-0.004
5	A	90	ASN	0	0.007	-0.015	4.002	0.149	0.494	0.000	-0.047	-0.298	0.000
6	A	91	GLN	0	-0.035	-0.017	6.341	0.138	0.138	0.000	0.000	0.000	0.000
7	A	92	VAL	0	0.055	0.038	7.202	0.047	0.047	0.000	0.000	0.000	0.000
8	A	93	GLU	-1	-0.812	-0.899	8.271	-0.460	-0.460	0.000	0.000	0.000	0.000
9	A	94	LEU	0	-0.037	-0.017	10.060	0.044	0.044	0.000	0.000	0.000	0.000
10	A	95	GLU	-1	-0.889	-0.922	11.729	0.170	0.170	0.000	0.000	0.000	0.000
11	A	96	GLU	-1	-0.822	-0.898	12.125	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	97	LYS	1	0.835	0.904	12.885	0.447	0.447	0.000	0.000	0.000	0.000
13	A	98	THR	0	-0.033	-0.023	15.916	0.013	0.013	0.000	0.000	0.000	0.000
14	A	99	ARG	1	0.775	0.862	14.963	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	100	LEU	0	-0.011	0.002	17.721	0.003	0.003	0.000	0.000	0.000	0.000
16	A	101	ILE	0	-0.022	-0.012	20.265	0.003	0.003	0.000	0.000	0.000	0.000
17	A	102	ASN	0	0.010	-0.001	22.109	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	103	GLN	0	0.040	0.032	23.580	0.000	0.000	0.000	0.000	0.000	0.000
19	A	104	VAL	0	-0.025	-0.020	24.619	0.003	0.003	0.000	0.000	0.000	0.000
20	A	105	MET	0	-0.022	-0.008	26.359	0.002	0.002	0.000	0.000	0.000	0.000
21	A	106	GLU	-1	-0.895	-0.949	27.175	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	107	LEU	0	-0.062	-0.018	28.017	0.003	0.003	0.000	0.000	0.000	0.000
23	A	108	GLN	0	-0.067	-0.047	30.914	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	109	HIS	0	-0.013	-0.011	32.194	0.002	0.002	0.000	0.000	0.000	0.000
25	A	110	THR	0	-0.017	-0.016	33.401	0.004	0.004	0.000	0.000	0.000	0.000
26	A	111	LEU	0	-0.048	-0.023	35.219	0.002	0.002	0.000	0.000	0.000	0.000
27	A	112	GLU	-1	-0.834	-0.896	36.196	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	113	ASP	-1	-0.888	-0.942	38.655	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	114	LEU	0	-0.097	-0.049	39.910	0.002	0.002	0.000	0.000	0.000	0.000
30	A	115	SER	0	-0.028	-0.041	40.447	0.000	0.000	0.000	0.000	0.000	0.000
31	A	116	ALA	0	-0.003	0.012	43.045	0.000	0.000	0.000	0.000	0.000	0.000
32	A	117	ARG	1	0.910	0.955	43.604	0.012	0.012	0.000	0.000	0.000	0.000
33	A	118	VAL	0	-0.001	0.009	45.264	0.001	0.001	0.000	0.000	0.000	0.000
34	A	119	ASP	-1	-0.811	-0.908	47.781	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.007	-0.002	50.565	0.001	0.001	0.000	0.000	0.000	0.000
36	A	121	VAL	0	0.013	0.011	48.829	0.001	0.001	0.000	0.000	0.000	0.000
37	A	122	LYS	1	0.833	0.894	50.419	0.020	0.020	0.000	0.000	0.000	0.000
38	A	123	GLU	-1	-0.853	-0.905	53.682	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	124	GLU	-1	-0.931	-0.965	55.105	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	125	ASN	0	-0.010	-0.013	55.072	0.000	0.000	0.000	0.000	0.000	0.000
41	A	126	LEU	0	0.016	0.002	57.172	0.000	0.000	0.000	0.000	0.000	0.000
42	A	127	LYS	1	0.875	0.950	59.920	0.010	0.010	0.000	0.000	0.000	0.000
43	A	128	LEU	0	0.084	0.038	57.910	0.000	0.000	0.000	0.000	0.000	0.000
44	A	129	LYS	1	0.869	0.939	57.610	0.011	0.011	0.000	0.000	0.000	0.000
45	A	130	SER	0	-0.035	-0.019	62.956	0.000	0.000	0.000	0.000	0.000	0.000
46	A	131	GLU	-1	-0.939	-0.974	63.988	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	132	ASN	0	-0.021	-0.004	64.655	0.001	0.001	0.000	0.000	0.000	0.000
48	A	133	GLN	0	-0.022	-0.007	66.698	0.000	0.000	0.000	0.000	0.000	0.000
49	A	134	VAL	0	0.000	-0.003	68.926	0.000	0.000	0.000	0.000	0.000	0.000
50	A	135	LEU	0	0.000	-0.007	68.018	0.000	0.000	0.000	0.000	0.000	0.000
51	A	136	GLY	0	0.019	0.008	70.674	0.000	0.000	0.000	0.000	0.000	0.000
52	A	137	GLN	0	-0.044	-0.024	72.192	0.000	0.000	0.000	0.000	0.000	0.000
53	A	138	TYR	0	-0.028	-0.017	74.711	0.000	0.000	0.000	0.000	0.000	0.000
54	A	139	ILE	0	0.009	-0.007	72.744	0.000	0.000	0.000	0.000	0.000	0.000
55	A	140	GLU	-1	-0.903	-0.938	76.452	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	141	ASN	0	-0.016	-0.014	78.190	0.000	0.000	0.000	0.000	0.000	0.000
57	A	142	LEU	0	-0.044	-0.018	78.403	0.000	0.000	0.000	0.000	0.000	0.000
58	A	143	MET	0	-0.028	-0.019	78.429	0.000	0.000	0.000	0.000	0.000	0.000
59	A	144	SER	0	-0.058	-0.009	81.944	0.000	0.000	0.000	0.000	0.000	0.000
60	A	145	ALA	0	-0.023	-0.005	84.256	0.000	0.000	0.000	0.000	0.000	0.000
61	A	146	SER	0	-0.064	-0.023	85.684	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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