FMO DATABASE

FMODB ID: 9GV62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-256788.928111
FMO2-HF: Nuclear repulsion	236023.928076
FMO2-HF: Total energy	-20765.000035
FMO2-MP2: Total energy	-20824.059032

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.
-5.07	0.44	1.056	-2.992	-3.575	-0.014

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 : 0.064 / 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	204	GLY	0	0.045	0.022	2.403	-1.221	1.895	0.291	-1.589	-1.819	0.003
4	C	205	SER	0	0.022	0.023	2.784	-4.491	-2.285	0.767	-1.392	-1.581	-0.017
5	C	206	ALA	0	0.035	0.022	4.703	0.055	0.239	-0.001	-0.010	-0.173	0.000
6	C	207	LEU	0	-0.009	0.002	5.313	0.157	0.161	-0.001	-0.001	-0.002	0.000
7	C	208	SER	0	0.057	0.023	8.795	0.055	0.055	0.000	0.000	0.000	0.000
8	C	209	ASP	-1	-0.828	-0.917	11.818	-0.376	-0.376	0.000	0.000	0.000	0.000
9	C	210	THR	0	0.032	0.005	14.873	0.021	0.021	0.000	0.000	0.000	0.000
10	C	211	GLU	-1	-0.799	-0.855	11.130	-0.785	-0.785	0.000	0.000	0.000	0.000
11	C	212	ARG	1	0.849	0.926	10.626	0.498	0.498	0.000	0.000	0.000	0.000
12	C	213	ALA	0	0.072	0.047	14.372	0.042	0.042	0.000	0.000	0.000	0.000
13	C	214	GLN	0	-0.029	-0.018	17.269	0.006	0.006	0.000	0.000	0.000	0.000
14	C	215	LEU	0	-0.021	-0.020	12.883	0.032	0.032	0.000	0.000	0.000	0.000
15	C	216	ASP	-1	-0.798	-0.873	17.215	-0.143	-0.143	0.000	0.000	0.000	0.000
16	C	217	VAL	0	0.009	0.002	19.322	0.023	0.023	0.000	0.000	0.000	0.000
17	C	218	MET	0	-0.035	-0.017	19.803	0.008	0.008	0.000	0.000	0.000	0.000
18	C	219	LYS	1	0.908	0.949	19.578	0.062	0.062	0.000	0.000	0.000	0.000
19	C	220	LEU	0	-0.036	-0.013	21.606	0.017	0.017	0.000	0.000	0.000	0.000
20	C	221	LEU	0	-0.029	-0.011	24.711	0.009	0.009	0.000	0.000	0.000	0.000
21	C	222	ASN	0	-0.049	-0.017	24.263	0.009	0.009	0.000	0.000	0.000	0.000
22	C	223	VAL	0	0.031	0.023	21.915	0.006	0.006	0.000	0.000	0.000	0.000
23	C	224	SER	0	0.029	0.013	21.953	0.002	0.002	0.000	0.000	0.000	0.000
24	C	225	LEU	0	0.052	0.008	15.073	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	226	HIS	0	0.000	-0.018	17.234	-0.031	-0.031	0.000	0.000	0.000	0.000
26	C	227	GLU	-1	-0.809	-0.860	18.985	-0.141	-0.141	0.000	0.000	0.000	0.000
27	C	228	MET	0	0.007	0.006	16.714	-0.016	-0.016	0.000	0.000	0.000	0.000
28	C	229	SER	0	-0.023	-0.044	13.526	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	230	ARG	1	0.823	0.887	15.602	0.088	0.088	0.000	0.000	0.000	0.000
30	C	231	LYS	1	0.862	0.926	18.415	0.142	0.142	0.000	0.000	0.000	0.000
31	C	232	ILE	0	0.025	0.020	13.168	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	233	SER	0	-0.001	0.015	13.981	-0.053	-0.053	0.000	0.000	0.000	0.000
33	C	234	ARG	1	0.785	0.861	6.715	1.127	1.127	0.000	0.000	0.000	0.000
34	C	235	SER	0	-0.005	-0.015	8.277	0.166	0.166	0.000	0.000	0.000	0.000
35	C	236	ARG	1	1.041	0.997	10.384	0.040	0.040	0.000	0.000	0.000	0.000
36	C	237	HIS	0	0.012	0.013	6.928	-0.130	-0.130	0.000	0.000	0.000	0.000
37	C	238	CYS	0	0.056	0.044	6.671	0.005	0.005	0.000	0.000	0.000	0.000
38	C	239	ILE	0	0.032	0.034	8.637	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	240	ARG	1	0.904	0.950	11.998	-0.128	-0.128	0.000	0.000	0.000	0.000
40	C	241	VAL	0	-0.036	-0.023	8.790	0.013	0.013	0.000	0.000	0.000	0.000
41	C	242	TYR	0	-0.056	-0.045	10.449	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	243	LEU	0	0.009	-0.014	11.852	0.018	0.018	0.000	0.000	0.000	0.000
43	C	244	LYS	1	0.874	0.956	14.226	-0.140	-0.140	0.000	0.000	0.000	0.000
44	C	245	ASP	-1	-0.870	-0.926	14.441	0.080	0.080	0.000	0.000	0.000	0.000
45	C	246	PRO	0	0.031	0.018	13.735	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	247	VAL	0	-0.011	0.001	14.346	-0.034	-0.034	0.000	0.000	0.000	0.000
47	C	248	SER	0	-0.007	-0.036	13.402	-0.006	-0.006	0.000	0.000	0.000	0.000
48	C	249	TYR	0	-0.041	-0.018	6.054	-0.073	-0.073	0.000	0.000	0.000	0.000
49	C	250	GLY	0	0.026	0.012	8.758	-0.087	-0.087	0.000	0.000	0.000	0.000
50	C	251	THR	0	-0.018	0.006	9.743	0.024	0.024	0.000	0.000	0.000	0.000
51	C	252	SER	0	-0.063	-0.028	8.225	0.134	0.134	0.000	0.000	0.000	0.000

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