FMO DATABASE

FMODB ID: R98Y8

Calculation Name: 1BBT-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BBT

Chain ID: 4

ChEMBL ID:

UniProt ID: O90754

Base Structure: X-ray

Registration Date: 2023-06-22

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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140651.512614
FMO2-HF: Nuclear repulsion	122688.508095
FMO2-HF: Total energy	-17963.00452
FMO2-MP2: Total energy	-18014.168697

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-5.009	-2.663	3.048	-2.517	-2.875	-0.011

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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

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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	4	17	ASN	0	0.006	-0.004	3.785	-2.101	-0.404	-0.011	-0.833	-0.853	0.004
4	4	18	THR	0	0.000	-0.028	2.241	-3.503	-2.973	3.060	-1.661	-1.928	-0.015
5	4	19	GLY	0	0.023	0.015	4.215	-0.361	-0.242	-0.001	-0.023	-0.094	0.000
6	4	20	SER	0	-0.040	0.000	6.610	0.010	0.010	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.050	0.024	7.998	0.200	0.200	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.064	-0.030	10.538	0.083	0.083	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.068	0.019	10.605	0.141	0.141	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.030	-0.017	9.173	-0.145	-0.145	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.008	0.016	11.883	-0.017	-0.017	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.019	-0.003	13.824	-0.025	-0.025	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.023	0.002	13.386	0.050	0.050	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.036	0.001	8.786	-0.013	-0.013	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.033	0.000	11.563	0.007	0.007	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.052	-0.008	14.065	-0.033	-0.033	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.033	0.008	9.261	-0.035	-0.035	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.025	-0.025	7.280	0.009	0.009	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.041	0.031	10.500	-0.051	-0.051	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.048	-0.022	10.894	0.076	0.076	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.903	-0.941	10.009	0.726	0.726	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.049	-0.030	13.243	-0.042	-0.042	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.020	-0.009	14.372	0.053	0.053	0.000	0.000	0.000	0.000
24	4	38	LEU	0	-0.004	-0.004	18.037	-0.021	-0.021	0.000	0.000	0.000	0.000
25	4	39	GLY	0	0.012	0.006	21.114	0.008	0.008	0.000	0.000	0.000	0.000
26	4	65	ASN	0	0.004	-0.051	11.103	0.038	0.038	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.713	-0.855	12.436	0.124	0.124	0.000	0.000	0.000	0.000
28	4	67	TRP	0	0.017	0.019	14.901	-0.031	-0.031	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.071	0.010	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.005	0.041	14.341	-0.035	-0.035	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.789	0.918	16.331	-0.091	-0.091	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.007	-0.003	19.243	-0.006	-0.006	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.009	0.030	18.726	-0.003	-0.003	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.049	-0.058	18.721	-0.007	-0.007	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.092	-0.043	21.221	0.006	0.006	0.000	0.000	0.000	0.000
36	4	75	ALA	0	-0.004	0.005	24.106	0.005	0.005	0.000	0.000	0.000	0.000
37	4	76	PHE	0	0.002	0.005	26.086	-0.001	-0.001	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.019	-0.012	27.460	-0.008	-0.008	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.023	-0.010	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
40	4	79	LEU	0	0.036	0.024	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
41	4	80	PHE	0	-0.009	-0.029	36.774	0.001	0.001	0.000	0.000	0.000	0.000
42	4	81	GLY	0	-0.031	-0.015	39.333	0.002	0.002	0.000	0.000	0.000	0.000
43	4	82	ALA	0	0.034	0.044	42.252	0.001	0.001	0.000	0.000	0.000	0.000
44	4	83	LEU	0	-0.012	-0.016	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.045	-0.029	43.604	0.002	0.002	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.039	0.027	42.923	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)