FMO DATABASE

FMODB ID: LJGM9

Calculation Name: 1TII-C-Xray372

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: 2023-03-13

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	36
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-129786.331527
FMO2-HF: Nuclear repulsion	115040.656571
FMO2-HF: Total energy	-14745.674957
FMO2-MP2: Total energy	-14787.862225

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:195:THR)

Summations of interaction energy for fragment #1(C:195:THR)

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.
-7.492	-1.063	0.624	-3.012	-4.041	0.002

Interaction energy analysis for fragmet #1(C:195:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.009

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	197	CYS	0	0.080	0.027	3.021	-2.186	1.569	0.142	-2.099	-1.798	0.003
4	C	198	ALA	0	0.040	0.019	5.669	0.703	0.703	0.000	0.000	0.000	0.000
5	C	199	SER	0	0.001	-0.011	2.941	0.192	0.765	0.188	-0.181	-0.581	0.000
6	C	200	LEU	0	0.024	0.011	2.609	-0.859	0.840	0.284	-0.629	-1.353	-0.001
7	C	201	THR	0	0.053	0.033	4.072	0.101	0.231	0.003	-0.045	-0.088	0.000
8	C	202	ASN	0	0.001	-0.005	7.439	0.064	0.064	0.000	0.000	0.000	0.000
9	C	203	LYS	1	0.938	0.964	3.501	-4.285	-4.013	0.007	-0.058	-0.221	0.000
10	C	204	LEU	0	0.009	0.006	7.030	-0.017	-0.017	0.000	0.000	0.000	0.000
11	C	205	SER	0	0.047	0.024	9.088	-0.179	-0.179	0.000	0.000	0.000	0.000
12	C	206	GLN	0	-0.072	-0.042	10.395	-0.088	-0.088	0.000	0.000	0.000	0.000
13	C	207	HIS	0	-0.056	-0.015	10.720	-0.007	-0.007	0.000	0.000	0.000	0.000
14	C	208	ASP	-1	-0.806	-0.899	12.510	0.595	0.595	0.000	0.000	0.000	0.000
15	C	209	LEU	0	-0.057	-0.023	15.011	-0.088	-0.088	0.000	0.000	0.000	0.000
16	C	210	ALA	0	-0.031	-0.027	15.412	-0.059	-0.059	0.000	0.000	0.000	0.000
17	C	211	ASP	-1	-0.858	-0.940	16.696	0.598	0.598	0.000	0.000	0.000	0.000
18	C	212	PHE	0	0.009	0.018	18.539	-0.051	-0.051	0.000	0.000	0.000	0.000
19	C	213	LYS	1	0.959	0.962	19.437	-0.350	-0.350	0.000	0.000	0.000	0.000
20	C	214	LYS	1	0.870	0.939	17.096	-0.602	-0.602	0.000	0.000	0.000	0.000
21	C	215	TYR	0	0.020	0.013	22.666	-0.032	-0.032	0.000	0.000	0.000	0.000
22	C	216	ILE	0	0.037	0.025	24.620	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	217	LYS	1	0.958	0.975	25.126	-0.278	-0.278	0.000	0.000	0.000	0.000
24	C	218	ARG	1	0.950	0.982	22.817	-0.368	-0.368	0.000	0.000	0.000	0.000
25	C	219	LYS	1	1.013	1.019	28.518	-0.194	-0.194	0.000	0.000	0.000	0.000
26	C	220	PHE	0	0.012	0.004	30.470	-0.011	-0.011	0.000	0.000	0.000	0.000
27	C	221	THR	0	-0.014	-0.024	30.501	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	222	LEU	0	-0.012	-0.006	32.592	-0.008	-0.008	0.000	0.000	0.000	0.000
29	C	223	MET	0	-0.007	-0.005	34.425	-0.011	-0.011	0.000	0.000	0.000	0.000
30	C	224	THR	0	0.005	0.006	35.765	-0.011	-0.011	0.000	0.000	0.000	0.000
31	C	225	LEU	0	-0.030	-0.017	35.306	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	226	LEU	0	0.016	0.016	38.689	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	227	SER	0	-0.040	-0.018	40.565	-0.008	-0.008	0.000	0.000	0.000	0.000
34	C	228	ILE	0	-0.043	-0.025	39.971	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	229	ASN	0	-0.094	-0.039	40.777	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	230	ASN	0	0.020	0.020	44.353	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:195:THR)