FMO DATABASE

FMODB ID: 9G7N2

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	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-129763.514959
FMO2-HF: Nuclear repulsion	115017.663024
FMO2-HF: Total energy	-14745.851934
FMO2-MP2: Total energy	-14788.022278

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.
-4.22	0.974	0.576	-2.345	-3.425	0.001

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 : 0.017 / q_NPA : -0.003

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	0.098	0.037	3.145	-2.160	0.171	0.104	-1.239	-1.196	-0.001
4	C	198	ALA	0	0.019	0.022	5.821	0.669	0.669	0.000	0.000	0.000	0.000
5	C	199	SER	0	0.004	-0.013	2.632	0.142	0.766	0.260	-0.239	-0.645	0.001
6	C	200	LEU	0	0.015	0.012	2.824	-0.944	1.002	0.209	-0.811	-1.344	0.001
7	C	201	THR	0	0.039	0.015	4.085	0.237	0.362	0.003	-0.035	-0.093	0.000
8	C	202	ASN	0	0.017	0.019	7.369	0.244	0.244	0.000	0.000	0.000	0.000
9	C	203	LYS	1	0.955	0.973	4.055	-2.084	-1.916	0.000	-0.021	-0.147	0.000
10	C	204	LEU	0	0.015	0.009	7.245	0.065	0.065	0.000	0.000	0.000	0.000
11	C	205	SER	0	0.042	0.008	9.276	-0.038	-0.038	0.000	0.000	0.000	0.000
12	C	206	GLN	0	-0.087	-0.053	10.564	0.015	0.015	0.000	0.000	0.000	0.000
13	C	207	HIS	0	-0.071	-0.031	10.845	0.053	0.053	0.000	0.000	0.000	0.000
14	C	208	ASP	-1	-0.825	-0.912	12.636	0.025	0.025	0.000	0.000	0.000	0.000
15	C	209	LEU	0	-0.044	-0.018	15.199	-0.014	-0.014	0.000	0.000	0.000	0.000
16	C	210	ALA	0	-0.015	-0.015	15.460	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	211	ASP	-1	-0.800	-0.891	16.838	0.183	0.183	0.000	0.000	0.000	0.000
18	C	212	PHE	0	0.028	0.029	18.643	-0.013	-0.013	0.000	0.000	0.000	0.000
19	C	213	LYS	1	0.952	0.963	19.137	-0.102	-0.102	0.000	0.000	0.000	0.000
20	C	214	LYS	1	0.810	0.888	16.861	-0.208	-0.208	0.000	0.000	0.000	0.000
21	C	215	TYR	0	0.048	0.026	22.774	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	216	ILE	0	0.023	0.019	24.723	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	217	LYS	1	0.952	0.976	25.256	-0.102	-0.102	0.000	0.000	0.000	0.000
24	C	218	ARG	1	0.962	0.993	22.886	-0.121	-0.121	0.000	0.000	0.000	0.000
25	C	219	LYS	1	0.978	0.999	28.588	-0.024	-0.024	0.000	0.000	0.000	0.000
26	C	220	PHE	0	0.014	0.005	30.575	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	221	THR	0	-0.010	-0.026	30.569	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	222	LEU	0	-0.010	-0.002	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	223	MET	0	0.003	0.002	34.490	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	224	THR	0	-0.004	0.003	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	225	LEU	0	-0.026	-0.014	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	226	LEU	0	0.013	0.015	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	227	SER	0	-0.044	-0.028	40.613	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	228	ILE	0	-0.042	-0.026	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	229	ASN	0	-0.088	-0.034	40.870	0.001	0.001	0.000	0.000	0.000	0.000
36	C	230	ASN	0	0.015	0.017	44.394	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:195:THR)