FMO DATABASE

FMODB ID: QYVNY

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140348.763678
FMO2-HF: Nuclear repulsion	122385.332545
FMO2-HF: Total energy	-17963.431133
FMO2-MP2: Total energy	-18014.563275

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.
-2.981	0.0069999999999999	0.769	-1.805	-1.954	0

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 : 0.038 / q_NPA : 0.015

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	4	17	ASN	0	-0.033	-0.014	3.869	-2.314	-0.518	-0.014	-1.007	-0.776	0.004
4	4	18	THR	0	-0.020	-0.022	2.450	-0.750	0.222	0.783	-0.706	-1.050	-0.004
5	4	19	GLY	0	0.048	0.017	3.930	-1.088	-0.868	0.000	-0.092	-0.128	0.000
6	4	20	SER	0	-0.036	-0.013	6.604	0.204	0.204	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.021	0.012	8.056	0.134	0.134	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.034	-0.006	10.317	0.077	0.077	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.023	0.000	10.459	0.063	0.063	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.012	-0.009	9.426	-0.111	-0.111	0.000	0.000	0.000	0.000
11	4	25	TYR	0	-0.001	0.010	11.744	0.021	0.021	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.014	-0.004	13.434	0.009	0.009	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.022	0.001	12.730	0.042	0.042	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.065	0.017	7.546	-0.115	-0.115	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.006	-0.013	11.131	0.020	0.020	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.039	-0.011	13.827	-0.031	-0.031	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.051	-0.001	8.828	-0.122	-0.122	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.031	-0.026	6.647	-0.037	-0.037	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.007	0.005	10.260	-0.091	-0.091	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.040	-0.012	10.948	0.119	0.119	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.857	-0.912	9.900	1.017	1.017	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.044	-0.032	13.179	-0.064	-0.064	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.019	-0.007	14.552	0.061	0.061	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.012	0.003	18.187	-0.025	-0.025	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.008	0.006	21.349	0.005	0.005	0.000	0.000	0.000	0.000
26	4	65	ASN	0	0.029	-0.009	11.185	0.042	0.042	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.758	-0.879	12.237	0.129	0.129	0.000	0.000	0.000	0.000
28	4	67	TRP	0	0.024	0.026	14.724	-0.024	-0.024	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.064	0.021	15.937	-0.013	-0.013	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.008	0.009	14.598	-0.037	-0.037	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.797	0.906	16.489	-0.090	-0.090	0.000	0.000	0.000	0.000
32	4	71	LEU	0	0.011	0.013	19.610	-0.005	-0.005	0.000	0.000	0.000	0.000
33	4	72	ALA	0	-0.001	0.007	18.801	-0.002	-0.002	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.040	-0.042	19.045	-0.007	-0.007	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.099	-0.052	21.569	0.008	0.008	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.007	0.011	24.325	0.006	0.006	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.014	0.003	26.181	-0.003	-0.003	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.024	-0.019	27.549	-0.007	-0.007	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.001	0.001	30.125	-0.002	-0.002	0.000	0.000	0.000	0.000
40	4	79	LEU	0	-0.018	-0.004	33.802	-0.001	-0.001	0.000	0.000	0.000	0.000
41	4	80	PHE	0	-0.024	-0.018	37.159	0.002	0.002	0.000	0.000	0.000	0.000
42	4	81	GLY	0	0.031	0.022	39.536	0.003	0.003	0.000	0.000	0.000	0.000
43	4	82	ALA	0	0.007	-0.001	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.003	-0.003	40.491	-0.002	-0.002	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.014	-0.008	44.278	0.002	0.002	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.011	0.016	43.144	-0.003	-0.003	0.000	0.000	0.000	0.000

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