FMO DATABASE

FMODB ID: LJ329

Calculation Name: 1TC3-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TC3

Chain ID: C

ChEMBL ID:

UniProt ID: P34257

Base Structure: X-ray

Registration Date: 2023-06-20

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	51
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-258440.81545
FMO2-HF: Nuclear repulsion	237676.20597
FMO2-HF: Total energy	-20764.60948
FMO2-MP2: Total energy	-20823.741677

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:202:PRO)

Summations of interaction energy for fragment #1(C:202:PRO)

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.
-5.12	0.174	0.568	-2.671	-3.191	-0.004

Interaction energy analysis for fragmet #1(C:202:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.012

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

Sort

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	204	GLY	0	0.039	0.021	2.502	-2.343	1.017	0.163	-1.623	-1.900	0.007
4	C	205	SER	0	0.005	0.014	2.833	-3.623	-1.885	0.407	-1.034	-1.111	-0.011
5	C	206	ALA	0	0.037	0.024	4.557	0.095	0.282	-0.001	-0.013	-0.173	0.000
6	C	207	LEU	0	-0.026	-0.021	5.362	0.230	0.239	-0.001	-0.001	-0.007	0.000
7	C	208	SER	0	0.071	0.039	9.011	0.069	0.069	0.000	0.000	0.000	0.000
8	C	209	ASP	-1	-0.849	-0.938	11.722	-0.363	-0.363	0.000	0.000	0.000	0.000
9	C	210	THR	0	0.062	0.021	14.820	0.026	0.026	0.000	0.000	0.000	0.000
10	C	211	GLU	-1	-0.785	-0.838	10.901	-0.794	-0.794	0.000	0.000	0.000	0.000
11	C	212	ARG	1	0.844	0.905	10.760	0.541	0.541	0.000	0.000	0.000	0.000
12	C	213	ALA	0	0.076	0.055	14.274	0.043	0.043	0.000	0.000	0.000	0.000
13	C	214	GLN	0	-0.036	-0.021	17.454	0.008	0.008	0.000	0.000	0.000	0.000
14	C	215	LEU	0	-0.051	-0.032	12.796	0.034	0.034	0.000	0.000	0.000	0.000
15	C	216	ASP	-1	-0.803	-0.878	17.192	-0.185	-0.185	0.000	0.000	0.000	0.000
16	C	217	VAL	0	0.008	0.007	19.238	0.024	0.024	0.000	0.000	0.000	0.000
17	C	218	MET	0	-0.014	-0.015	19.793	0.010	0.010	0.000	0.000	0.000	0.000
18	C	219	LYS	1	0.948	0.972	19.479	0.095	0.095	0.000	0.000	0.000	0.000
19	C	220	LEU	0	-0.026	0.003	21.483	0.018	0.018	0.000	0.000	0.000	0.000
20	C	221	LEU	0	-0.057	-0.026	24.369	0.010	0.010	0.000	0.000	0.000	0.000
21	C	222	ASN	0	-0.059	-0.025	24.448	0.008	0.008	0.000	0.000	0.000	0.000
22	C	223	VAL	0	-0.012	0.002	21.460	0.005	0.005	0.000	0.000	0.000	0.000
23	C	224	SER	0	0.044	0.020	21.925	0.002	0.002	0.000	0.000	0.000	0.000
24	C	225	LEU	0	0.071	0.011	15.301	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	226	HIS	0	0.016	-0.010	17.339	-0.033	-0.033	0.000	0.000	0.000	0.000
26	C	227	GLU	-1	-0.806	-0.862	18.765	-0.139	-0.139	0.000	0.000	0.000	0.000
27	C	228	MET	0	0.012	0.012	16.780	-0.019	-0.019	0.000	0.000	0.000	0.000
28	C	229	SER	0	-0.041	-0.038	13.431	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	230	ARG	1	0.830	0.894	15.458	0.096	0.096	0.000	0.000	0.000	0.000
30	C	231	LYS	1	0.858	0.919	18.094	0.138	0.138	0.000	0.000	0.000	0.000
31	C	232	ILE	0	0.016	0.014	13.385	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	233	SER	0	-0.015	0.008	14.026	-0.056	-0.056	0.000	0.000	0.000	0.000
33	C	234	ARG	1	0.795	0.866	6.857	1.114	1.114	0.000	0.000	0.000	0.000
34	C	235	SER	0	0.006	-0.002	8.048	0.155	0.155	0.000	0.000	0.000	0.000
35	C	236	ARG	1	1.026	0.989	10.439	0.035	0.035	0.000	0.000	0.000	0.000
36	C	237	HIS	0	0.008	0.003	6.826	-0.135	-0.135	0.000	0.000	0.000	0.000
37	C	238	CYS	0	0.022	0.038	6.566	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	239	ILE	0	0.043	0.022	8.525	0.015	0.015	0.000	0.000	0.000	0.000
39	C	240	ARG	1	0.908	0.955	12.031	-0.045	-0.045	0.000	0.000	0.000	0.000
40	C	241	VAL	0	-0.006	-0.014	8.763	0.004	0.004	0.000	0.000	0.000	0.000
41	C	242	TYR	0	-0.039	-0.037	10.090	-0.013	-0.013	0.000	0.000	0.000	0.000
42	C	243	LEU	0	0.033	0.015	11.564	0.015	0.015	0.000	0.000	0.000	0.000
43	C	244	LYS	1	0.842	0.935	14.164	-0.046	-0.046	0.000	0.000	0.000	0.000
44	C	245	ASP	-1	-0.864	-0.928	14.401	-0.013	-0.013	0.000	0.000	0.000	0.000
45	C	246	PRO	0	0.035	0.026	13.416	-0.012	-0.012	0.000	0.000	0.000	0.000
46	C	247	VAL	0	0.005	0.000	13.664	-0.037	-0.037	0.000	0.000	0.000	0.000
47	C	248	SER	0	-0.024	-0.037	13.124	-0.018	-0.018	0.000	0.000	0.000	0.000
48	C	249	TYR	0	-0.026	-0.007	5.789	-0.113	-0.113	0.000	0.000	0.000	0.000
49	C	250	GLY	0	-0.012	-0.006	8.673	-0.024	-0.024	0.000	0.000	0.000	0.000
50	C	251	THR	0	-0.006	0.014	9.636	0.040	0.040	0.000	0.000	0.000	0.000
51	C	252	SER	0	-0.067	-0.033	8.337	0.088	0.088	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:202:PRO)