FMO DATABASE

FMODB ID: YQ242

Calculation Name: 1UFI-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFI

Chain ID: A

ChEMBL ID:

UniProt ID: P07199

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	50
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-227466.237015
FMO2-HF: Nuclear repulsion	207262.010314
FMO2-HF: Total energy	-20204.226701
FMO2-MP2: Total energy	-20262.141391

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
0.004	1.215	-0.002	-0.591	-0.619	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.032

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	A	4	MET	0	0.028	0.043	3.863	-0.106	1.103	-0.002	-0.586	-0.622	-0.001
4	A	5	PRO	0	0.050	0.018	4.840	-0.056	-0.054	0.000	-0.005	0.003	0.000
5	A	6	VAL	0	-0.008	-0.006	5.709	0.223	0.223	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.024	0.011	8.002	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.034	0.013	11.501	0.037	0.037	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.045	0.006	14.652	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	0.018	16.430	0.007	0.007	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.848	-0.922	14.408	0.041	0.041	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.000	-0.003	13.123	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.005	0.007	14.513	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.002	0.009	17.980	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.017	-0.029	12.498	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.024	0.017	15.774	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.008	-0.001	17.166	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.056	-0.029	18.127	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.033	0.018	14.755	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.877	0.920	17.979	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.941	0.990	21.281	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.015	0.004	19.464	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.027	0.014	18.925	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.091	-0.060	22.302	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.069	-0.022	24.630	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.053	-0.018	22.761	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.017	-0.021	27.344	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.014	0.004	24.354	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.831	-0.900	27.165	0.089	0.089	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.819	-0.939	27.836	0.076	0.076	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.903	0.954	24.478	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.009	-0.014	22.060	0.014	0.014	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.051	0.021	23.225	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.014	0.002	24.809	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	HIS	0	-0.012	-0.004	20.086	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.049	-0.018	20.211	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.009	-0.015	20.956	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	HIS	0	-0.028	-0.014	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.039	0.025	14.211	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.847	-0.900	18.065	0.137	0.137	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.007	0.005	20.130	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.885	-0.941	17.337	0.234	0.234	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.027	-0.026	13.779	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.012	0.011	17.233	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.045	-0.049	20.572	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.041	-0.020	15.294	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.012	-0.016	17.252	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.896	0.961	18.696	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.905	0.946	21.457	-0.178	-0.178	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.044	0.000	16.314	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	NME	0	0.032	0.026	19.482	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )