FMO DATABASE

FMODB ID: N3MZQ

Calculation Name: 1FT8-E-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FT8

Chain ID: E

ChEMBL ID:

UniProt ID: Q9UBU9

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	54
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-261153.513377
FMO2-HF: Nuclear repulsion	240572.584668
FMO2-HF: Total energy	-20580.928709
FMO2-MP2: Total energy	-20641.129021

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(E:118:ACE )

Summations of interaction energy for fragment #1(E:118: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.
-1.782	0.153	0.336	-1.098	-1.171	-0.007

Interaction energy analysis for fragmet #1(E:118:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.005

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	E	120	PHE	0	-0.025	0.025	3.832	0.817	1.442	0.001	-0.294	-0.332	0.000
4	E	121	LYS	1	0.864	0.932	7.125	0.439	0.439	0.000	0.000	0.000	0.000
5	E	122	ILE	0	-0.052	0.014	10.718	0.098	0.098	0.000	0.000	0.000	0.000
6	E	123	THR	0	0.004	-0.018	13.684	-0.036	-0.036	0.000	0.000	0.000	0.000
7	E	124	NME	0	0.010	0.006	17.107	0.019	0.019	0.000	0.000	0.000	0.000
8	E	130	ACE	0	0.002	-0.009	29.951	0.000	0.000	0.000	0.000	0.000	0.000
9	E	131	ASP	-1	-0.823	-0.930	28.217	-0.083	-0.083	0.000	0.000	0.000	0.000
10	E	132	LYS	1	0.967	0.990	21.127	0.162	0.162	0.000	0.000	0.000	0.000
11	E	133	ALA	0	0.060	0.046	23.413	-0.008	-0.008	0.000	0.000	0.000	0.000
12	E	134	TRP	0	0.024	0.024	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
13	E	135	LEU	0	0.029	0.028	22.244	0.002	0.002	0.000	0.000	0.000	0.000
14	E	136	LEU	0	-0.055	-0.039	18.549	-0.003	-0.003	0.000	0.000	0.000	0.000
15	E	137	SER	0	0.018	-0.024	20.935	0.003	0.003	0.000	0.000	0.000	0.000
16	E	138	MET	0	-0.022	0.001	23.134	0.012	0.012	0.000	0.000	0.000	0.000
17	E	139	ILE	0	-0.036	-0.008	17.834	0.008	0.008	0.000	0.000	0.000	0.000
18	E	140	GLN	0	0.007	-0.025	18.360	0.020	0.020	0.000	0.000	0.000	0.000
19	E	141	SER	0	-0.081	-0.016	20.372	0.012	0.012	0.000	0.000	0.000	0.000
20	E	142	LYS	1	0.900	0.943	22.180	0.060	0.060	0.000	0.000	0.000	0.000
21	E	143	CYS	0	-0.037	0.002	16.551	0.007	0.007	0.000	0.000	0.000	0.000
22	E	144	SER	0	-0.029	-0.008	18.122	0.002	0.002	0.000	0.000	0.000	0.000
23	E	145	VAL	0	-0.040	-0.079	15.385	0.006	0.006	0.000	0.000	0.000	0.000
24	E	146	PRO	0	0.033	0.050	14.764	-0.009	-0.009	0.000	0.000	0.000	0.000
25	E	147	PHE	0	0.082	0.058	12.604	-0.011	-0.011	0.000	0.000	0.000	0.000
26	E	148	THR	0	-0.020	-0.029	12.552	0.025	0.025	0.000	0.000	0.000	0.000
27	E	149	PRO	0	-0.062	-0.028	12.267	-0.065	-0.065	0.000	0.000	0.000	0.000
28	E	150	ILE	0	0.004	0.040	9.397	0.041	0.041	0.000	0.000	0.000	0.000
29	E	151	GLU	-1	-0.903	-0.968	12.854	-0.396	-0.396	0.000	0.000	0.000	0.000
30	E	152	PHE	0	0.000	-0.004	15.233	0.004	0.004	0.000	0.000	0.000	0.000
31	E	153	HIS	0	0.024	0.014	15.074	0.045	0.045	0.000	0.000	0.000	0.000
32	E	154	TYR	0	-0.015	-0.021	19.571	-0.004	-0.004	0.000	0.000	0.000	0.000
33	E	155	GLU	-1	-0.782	-0.885	20.073	-0.179	-0.179	0.000	0.000	0.000	0.000
34	E	156	ASN	0	0.036	0.018	22.920	0.010	0.010	0.000	0.000	0.000	0.000
35	E	157	THR	0	-0.062	-0.041	26.060	0.006	0.006	0.000	0.000	0.000	0.000
36	E	158	ARG	1	0.805	0.892	22.471	0.138	0.138	0.000	0.000	0.000	0.000
37	E	159	ALA	0	0.056	0.008	19.470	-0.011	-0.011	0.000	0.000	0.000	0.000
38	E	160	GLN	0	-0.001	0.011	15.858	-0.051	-0.051	0.000	0.000	0.000	0.000
39	E	161	PHE	0	-0.011	0.021	12.578	0.019	0.019	0.000	0.000	0.000	0.000
40	E	162	PHE	0	-0.005	-0.013	8.722	0.001	0.001	0.000	0.000	0.000	0.000
41	E	163	VAL	0	0.012	-0.012	6.907	0.187	0.187	0.000	0.000	0.000	0.000
42	E	164	GLU	-1	-0.881	-0.947	3.613	-1.537	-1.118	0.012	-0.214	-0.216	-0.001
43	E	165	ASP	-1	-0.831	-0.918	2.849	-1.057	-0.166	0.323	-0.590	-0.623	-0.006
44	E	166	ALA	0	0.059	-0.004	5.068	-0.104	-0.104	0.000	0.000	0.000	0.000
45	E	167	SER	0	-0.037	-0.018	6.256	-0.271	-0.271	0.000	0.000	0.000	0.000
46	E	168	THR	0	0.030	0.009	8.492	-0.104	-0.104	0.000	0.000	0.000	0.000
47	E	169	ALA	0	0.014	0.011	8.052	-0.058	-0.058	0.000	0.000	0.000	0.000
48	E	170	SER	0	-0.051	-0.030	9.940	-0.001	-0.001	0.000	0.000	0.000	0.000
49	E	171	ALA	0	-0.004	0.000	12.293	-0.017	-0.017	0.000	0.000	0.000	0.000
50	E	172	LEU	0	0.024	0.008	12.190	-0.018	-0.018	0.000	0.000	0.000	0.000
51	E	173	LYS	1	0.913	0.965	13.923	0.099	0.099	0.000	0.000	0.000	0.000
52	E	174	ALA	0	-0.027	-0.005	15.782	0.001	0.001	0.000	0.000	0.000	0.000
53	E	175	VAL	0	-0.039	-0.006	17.926	0.003	0.003	0.000	0.000	0.000	0.000
54	E	176	NME	0	-0.069	-0.030	19.451	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:118:ACE )