FMO DATABASE

FMODB ID: M386Z

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	OptAll
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	-129917.893499
FMO2-HF: Nuclear repulsion	115171.944489
FMO2-HF: Total energy	-14745.94901
FMO2-MP2: Total energy	-14788.103221

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.
-8.187	-1.947	1.412	-3.16	-4.492	0

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 : 0.032 / q_NPA : 0.014

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	C	197	CYS	0	0.089	0.029	2.969	-1.486	1.833	0.204	-1.821	-1.701	-0.001
4	C	198	ALA	0	0.029	0.034	5.525	0.840	0.840	0.000	0.000	0.000	0.000
5	C	199	SER	0	-0.008	-0.014	2.283	0.020	0.563	0.936	-0.461	-1.019	0.000
6	C	200	LEU	0	-0.002	0.003	2.949	-1.467	0.565	0.267	-0.818	-1.481	0.001
7	C	201	THR	0	0.042	0.005	4.001	-0.563	-0.389	0.005	-0.040	-0.139	0.000
8	C	202	ASN	0	0.022	0.023	7.062	-0.081	-0.081	0.000	0.000	0.000	0.000
9	C	203	LYS	1	0.954	0.975	3.998	-3.810	-3.638	0.000	-0.020	-0.152	0.000
10	C	204	LEU	0	0.009	0.005	6.877	-0.157	-0.157	0.000	0.000	0.000	0.000
11	C	205	SER	0	0.051	0.016	9.300	-0.250	-0.250	0.000	0.000	0.000	0.000
12	C	206	GLN	0	-0.066	-0.045	10.282	-0.174	-0.174	0.000	0.000	0.000	0.000
13	C	207	HIS	0	-0.050	-0.016	10.756	-0.016	-0.016	0.000	0.000	0.000	0.000
14	C	208	ASP	-1	-0.836	-0.921	12.458	0.656	0.656	0.000	0.000	0.000	0.000
15	C	209	LEU	0	-0.040	-0.016	14.944	-0.104	-0.104	0.000	0.000	0.000	0.000
16	C	210	ALA	0	0.008	-0.004	15.076	-0.076	-0.076	0.000	0.000	0.000	0.000
17	C	211	ASP	-1	-0.816	-0.888	16.658	0.552	0.552	0.000	0.000	0.000	0.000
18	C	212	PHE	0	0.016	0.014	18.460	-0.056	-0.056	0.000	0.000	0.000	0.000
19	C	213	LYS	1	0.952	0.971	18.116	-0.430	-0.430	0.000	0.000	0.000	0.000
20	C	214	LYS	1	0.809	0.880	16.473	-0.607	-0.607	0.000	0.000	0.000	0.000
21	C	215	TYR	0	0.031	0.024	22.376	-0.038	-0.038	0.000	0.000	0.000	0.000
22	C	216	ILE	0	0.016	0.011	24.522	-0.025	-0.025	0.000	0.000	0.000	0.000
23	C	217	LYS	1	0.965	0.983	24.524	-0.270	-0.270	0.000	0.000	0.000	0.000
24	C	218	ARG	1	0.957	0.988	22.580	-0.358	-0.358	0.000	0.000	0.000	0.000
25	C	219	LYS	1	0.957	0.982	28.182	-0.206	-0.206	0.000	0.000	0.000	0.000
26	C	220	PHE	0	0.030	0.014	30.118	-0.011	-0.011	0.000	0.000	0.000	0.000
27	C	221	THR	0	-0.011	-0.013	30.132	-0.011	-0.011	0.000	0.000	0.000	0.000
28	C	222	LEU	0	0.000	0.002	32.305	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	223	MET	0	0.001	-0.003	34.187	-0.011	-0.011	0.000	0.000	0.000	0.000
30	C	224	THR	0	0.004	0.006	35.161	-0.011	-0.011	0.000	0.000	0.000	0.000
31	C	225	LEU	0	-0.018	-0.017	34.845	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	226	LEU	0	-0.024	-0.008	38.279	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	227	SER	0	-0.031	-0.019	40.115	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	228	ILE	0	-0.051	-0.024	39.584	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	229	ASN	0	-0.074	-0.030	40.392	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	230	ASN	0	0.012	0.013	44.181	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)