FMO DATABASE

FMODB ID: 1JZRZ

Calculation Name: 1TII-C-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TII

Chain ID: C

ChEMBL ID:

UniProt ID: P43528

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	38
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-131937.460086
FMO2-HF: Nuclear repulsion	117020.806403
FMO2-HF: Total energy	-14916.653683
FMO2-MP2: Total energy	-14959.376364

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(C:194:ACE )

Summations of interaction energy for fragment #1(C:194: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.
2.906	3.503	-0.005	-0.285	-0.307	0.001

Interaction energy analysis for fragmet #1(C:194:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / 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	C	196	THR	0	0.053	0.046	3.866	1.119	1.716	-0.005	-0.285	-0.307	0.001
4	C	197	CYS	0	0.077	0.027	6.992	-0.043	-0.043	0.000	0.000	0.000	0.000
5	C	198	ALA	0	0.040	0.020	9.843	-0.012	-0.012	0.000	0.000	0.000	0.000
6	C	199	SER	0	0.004	-0.009	7.843	0.086	0.086	0.000	0.000	0.000	0.000
7	C	200	LEU	0	0.024	0.011	6.984	0.038	0.038	0.000	0.000	0.000	0.000
8	C	201	THR	0	0.050	0.032	9.402	0.152	0.152	0.000	0.000	0.000	0.000
9	C	202	ASN	0	0.003	-0.004	13.017	0.104	0.104	0.000	0.000	0.000	0.000
10	C	203	LYS	1	0.942	0.966	8.154	0.926	0.926	0.000	0.000	0.000	0.000
11	C	204	LEU	0	0.008	0.005	11.630	0.058	0.058	0.000	0.000	0.000	0.000
12	C	205	SER	0	0.045	0.023	14.261	0.060	0.060	0.000	0.000	0.000	0.000
13	C	206	GLN	0	-0.074	-0.043	16.187	0.059	0.059	0.000	0.000	0.000	0.000
14	C	207	HIS	0	-0.052	-0.014	15.991	0.013	0.013	0.000	0.000	0.000	0.000
15	C	208	ASP	-1	-0.809	-0.900	17.943	-0.155	-0.155	0.000	0.000	0.000	0.000
16	C	209	LEU	0	-0.056	-0.023	20.425	0.027	0.027	0.000	0.000	0.000	0.000
17	C	210	ALA	0	-0.030	-0.026	20.885	0.021	0.021	0.000	0.000	0.000	0.000
18	C	211	ASP	-1	-0.861	-0.941	21.592	-0.123	-0.123	0.000	0.000	0.000	0.000
19	C	212	PHE	0	0.011	0.018	23.759	0.016	0.016	0.000	0.000	0.000	0.000
20	C	213	LYS	1	0.958	0.962	25.185	0.150	0.150	0.000	0.000	0.000	0.000
21	C	214	LYS	1	0.870	0.939	22.094	0.145	0.145	0.000	0.000	0.000	0.000
22	C	215	TYR	0	0.020	0.013	27.922	0.010	0.010	0.000	0.000	0.000	0.000
23	C	216	ILE	0	0.037	0.025	29.782	0.008	0.008	0.000	0.000	0.000	0.000
24	C	217	LYS	1	0.959	0.976	30.485	0.087	0.087	0.000	0.000	0.000	0.000
25	C	218	ARG	1	0.952	0.983	27.347	0.080	0.080	0.000	0.000	0.000	0.000
26	C	219	LYS	1	1.010	1.018	33.599	0.057	0.057	0.000	0.000	0.000	0.000
27	C	220	PHE	0	0.012	0.004	35.801	0.003	0.003	0.000	0.000	0.000	0.000
28	C	221	THR	0	-0.014	-0.024	35.724	0.003	0.003	0.000	0.000	0.000	0.000
29	C	222	LEU	0	-0.011	-0.006	37.651	0.003	0.003	0.000	0.000	0.000	0.000
30	C	223	MET	0	-0.008	-0.006	39.384	0.003	0.003	0.000	0.000	0.000	0.000
31	C	224	THR	0	0.007	0.007	41.104	0.002	0.002	0.000	0.000	0.000	0.000
32	C	225	LEU	0	-0.030	-0.017	40.058	0.002	0.002	0.000	0.000	0.000	0.000
33	C	226	LEU	0	0.016	0.018	43.660	0.002	0.002	0.000	0.000	0.000	0.000
34	C	227	SER	0	-0.043	-0.019	45.577	0.002	0.002	0.000	0.000	0.000	0.000
35	C	228	ILE	0	-0.044	-0.026	44.955	0.001	0.001	0.000	0.000	0.000	0.000
36	C	229	ASN	0	-0.089	-0.041	45.548	0.002	0.002	0.000	0.000	0.000	0.000
37	C	230	ASN	0	-0.011	-0.009	49.211	0.000	0.000	0.000	0.000	0.000	0.000
38	C	231	NME	0	0.024	0.029	52.468	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:194:ACE )