FMO DATABASE

FMODB ID: JL3V9

Calculation Name: 3FBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBI

Chain ID: A

ChEMBL ID:

UniProt ID: P38633

Base Structure: X-ray

Registration Date: 2023-06-21

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	58
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-272348.193253
FMO2-HF: Nuclear repulsion	248759.14505
FMO2-HF: Total energy	-23589.048203
FMO2-MP2: Total energy	-23658.024203

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-2.672	0.79	0.129	-1.599	-1.993	-0.001

Interaction energy analysis for fragmet #1(A:12:SER)

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 : -0.020

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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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	14	TYR	0	-0.022	-0.006	3.025	-1.042	1.692	0.087	-1.211	-1.611	0.002
4	A	15	PRO	0	0.009	0.014	3.356	-2.908	-2.180	0.042	-0.388	-0.382	-0.003
5	A	16	PRO	0	0.013	0.012	5.260	0.461	0.461	0.000	0.000	0.000	0.000
6	A	17	PRO	0	0.012	-0.009	7.375	0.105	0.105	0.000	0.000	0.000	0.000
7	A	18	PRO	0	0.036	0.013	10.961	0.013	0.013	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.069	0.033	12.981	0.072	0.072	0.000	0.000	0.000	0.000
9	A	20	TYR	0	-0.018	-0.022	14.631	0.049	0.049	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.057	0.028	14.590	0.053	0.053	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.942	0.986	17.091	0.311	0.311	0.000	0.000	0.000	0.000
12	A	23	PHE	0	-0.001	-0.006	18.524	0.037	0.037	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.003	0.012	20.408	0.025	0.025	0.000	0.000	0.000	0.000
14	A	25	THR	0	0.002	0.010	22.327	0.011	0.011	0.000	0.000	0.000	0.000
15	A	26	GLN	0	0.066	0.005	24.275	0.003	0.003	0.000	0.000	0.000	0.000
16	A	27	SER	0	0.062	0.046	27.199	0.007	0.007	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.070	-0.053	25.097	0.017	0.017	0.000	0.000	0.000	0.000
18	A	29	LEU	0	0.020	0.012	24.968	0.000	0.000	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.912	-0.950	28.932	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.861	0.921	30.861	0.111	0.111	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.011	0.008	28.721	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.005	-0.002	32.361	0.001	0.001	0.000	0.000	0.000	0.000
23	A	34	LYS	1	1.029	1.010	35.513	0.077	0.077	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.097	-0.062	31.568	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.958	0.967	30.394	0.150	0.150	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.909	-0.947	35.763	-0.083	-0.083	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.946	0.964	38.317	0.092	0.092	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.822	0.904	32.144	0.148	0.148	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.033	-0.007	37.861	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.037	-0.001	40.350	0.003	0.003	0.000	0.000	0.000	0.000
31	A	57	GLU	-1	-1.010	-1.017	24.865	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.869	-0.928	29.004	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	59	ILE	0	-0.019	0.005	25.198	0.004	0.004	0.000	0.000	0.000	0.000
34	A	60	THR	0	-0.039	-0.010	28.454	0.008	0.008	0.000	0.000	0.000	0.000
35	A	61	CYS	0	-0.062	-0.026	28.886	0.007	0.007	0.000	0.000	0.000	0.000
36	A	62	ALA	0	0.025	-0.004	25.510	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	63	LEU	0	0.036	-0.007	25.753	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.725	-0.840	27.644	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	65	TYR	0	0.007	0.007	22.111	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.104	-0.041	23.739	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	67	ILE	0	-0.047	-0.034	25.849	0.014	0.014	0.000	0.000	0.000	0.000
42	A	68	PRO	0	-0.021	0.000	25.496	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	69	PRO	0	0.037	0.026	23.526	0.014	0.014	0.000	0.000	0.000	0.000
44	A	70	PRO	0	0.021	0.003	26.696	0.004	0.004	0.000	0.000	0.000	0.000
45	A	71	MET	0	0.011	0.004	28.569	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	72	PRO	0	-0.010	0.002	27.323	0.013	0.013	0.000	0.000	0.000	0.000
47	A	73	LYS	1	0.960	0.975	30.381	0.138	0.138	0.000	0.000	0.000	0.000
48	A	74	ASN	0	0.029	0.010	29.059	0.007	0.007	0.000	0.000	0.000	0.000
49	A	75	GLN	0	0.065	0.026	31.215	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	76	GLN	0	0.024	0.011	28.863	0.002	0.002	0.000	0.000	0.000	0.000
51	A	77	TYR	0	0.015	0.008	24.150	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	78	ARG	1	0.868	0.944	27.388	0.122	0.122	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.005	0.003	26.934	0.001	0.001	0.000	0.000	0.000	0.000
54	A	80	PHE	0	0.012	0.001	25.129	0.012	0.012	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.007	0.000	28.261	0.016	0.016	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.040	-0.009	26.410	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	83	ILE	0	-0.003	-0.004	21.757	0.013	0.013	0.000	0.000	0.000	0.000
58	A	84	TRP	0	0.034	0.026	22.654	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)