FMO DATABASE

FMODB ID: N91LQ

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	OptH
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	-272384.073669
FMO2-HF: Nuclear repulsion	248795.391956
FMO2-HF: Total energy	-23588.681712
FMO2-MP2: Total energy	-23657.665521

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.
-2.539	0.941	0.14	-1.598	-2.02	-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 : -0.005 / 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

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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	-0.032	-0.009	2.995	-0.854	1.819	0.091	-1.170	-1.593	0.002
4	A	15	PRO	0	0.006	0.012	3.310	-3.029	-2.222	0.049	-0.428	-0.427	-0.003
5	A	16	PRO	0	0.023	0.015	5.412	0.429	0.429	0.000	0.000	0.000	0.000
6	A	17	PRO	0	-0.004	-0.015	7.329	0.142	0.142	0.000	0.000	0.000	0.000
7	A	18	PRO	0	0.039	0.017	10.924	0.002	0.002	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.072	0.037	13.232	0.072	0.072	0.000	0.000	0.000	0.000
9	A	20	TYR	0	-0.010	-0.026	14.719	0.054	0.054	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.054	0.029	14.192	0.060	0.060	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.949	0.987	17.178	0.352	0.352	0.000	0.000	0.000	0.000
12	A	23	PHE	0	-0.011	-0.008	18.569	0.041	0.041	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.009	0.012	20.376	0.029	0.029	0.000	0.000	0.000	0.000
14	A	25	THR	0	0.018	0.017	22.306	0.010	0.010	0.000	0.000	0.000	0.000
15	A	26	GLN	0	0.069	0.005	24.251	0.005	0.005	0.000	0.000	0.000	0.000
16	A	27	SER	0	0.055	0.035	27.183	0.009	0.009	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.061	-0.051	25.238	0.020	0.020	0.000	0.000	0.000	0.000
18	A	29	LEU	0	0.006	0.003	25.075	0.001	0.001	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.932	-0.955	28.909	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	31	LYS	1	0.892	0.944	31.592	0.125	0.125	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.014	0.011	28.734	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	PRO	0	-0.007	-0.005	32.329	0.001	0.001	0.000	0.000	0.000	0.000
23	A	34	LYS	1	1.055	1.014	35.485	0.086	0.086	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.078	-0.042	31.905	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.958	0.962	31.048	0.157	0.157	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.943	-0.957	35.758	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.957	0.969	38.465	0.102	0.102	0.000	0.000	0.000	0.000
28	A	39	LYS	1	0.927	0.967	32.044	0.166	0.166	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.037	-0.010	37.972	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.033	0.002	40.464	0.003	0.003	0.000	0.000	0.000	0.000
31	A	57	GLU	-1	-1.004	-1.017	25.287	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.964	-0.983	29.141	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	59	ILE	0	-0.028	0.001	25.414	0.004	0.004	0.000	0.000	0.000	0.000
34	A	60	THR	0	-0.023	0.001	28.562	0.007	0.007	0.000	0.000	0.000	0.000
35	A	61	CYS	0	-0.049	-0.020	28.939	0.006	0.006	0.000	0.000	0.000	0.000
36	A	62	ALA	0	0.017	-0.009	25.565	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	63	LEU	0	0.022	-0.009	25.837	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.745	-0.857	27.814	-0.180	-0.180	0.000	0.000	0.000	0.000
39	A	65	TYR	0	-0.007	-0.003	21.716	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.103	-0.044	23.800	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	67	ILE	0	-0.055	-0.035	25.816	0.018	0.018	0.000	0.000	0.000	0.000
42	A	68	PRO	0	-0.026	-0.003	25.456	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	69	PRO	0	0.036	0.023	23.579	0.016	0.016	0.000	0.000	0.000	0.000
44	A	70	PRO	0	0.023	0.007	26.779	0.006	0.006	0.000	0.000	0.000	0.000
45	A	71	MET	0	0.012	0.002	28.657	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	72	PRO	0	-0.007	0.003	27.461	0.013	0.013	0.000	0.000	0.000	0.000
47	A	73	LYS	1	0.967	0.981	30.523	0.147	0.147	0.000	0.000	0.000	0.000
48	A	74	ASN	0	0.016	0.006	29.134	0.010	0.010	0.000	0.000	0.000	0.000
49	A	75	GLN	0	0.069	0.025	31.227	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	76	GLN	0	0.018	0.007	29.725	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	77	TYR	0	0.025	0.012	24.055	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	78	ARG	1	0.866	0.945	27.354	0.130	0.130	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.005	0.001	26.890	0.001	0.001	0.000	0.000	0.000	0.000
54	A	80	PHE	0	0.019	0.008	25.159	0.013	0.013	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.011	-0.003	28.240	0.016	0.016	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.050	-0.016	26.382	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	83	ILE	0	0.001	-0.002	21.496	0.014	0.014	0.000	0.000	0.000	0.000
58	A	84	TRP	0	0.027	0.027	22.657	-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)