FMO DATABASE

FMODB ID: 3QV5L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-258706.966117
FMO2-HF: Nuclear repulsion	237943.026712
FMO2-HF: Total energy	-20763.939405
FMO2-MP2: Total energy	-20823.16507

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.
-3.382	0.451	0.143	-1.857	-2.119	-0.002

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 : 0.057 / 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	204	GLY	0	0.040	0.024	2.651	-1.265	1.283	0.076	-1.133	-1.491	0.003
4	C	205	SER	0	0.018	0.018	3.283	-2.969	-1.855	0.068	-0.714	-0.468	-0.005
5	C	206	ALA	0	0.006	0.020	4.522	0.144	0.315	-0.001	-0.010	-0.160	0.000
6	C	207	LEU	0	-0.022	-0.011	5.845	0.272	0.272	0.000	0.000	0.000	0.000
7	C	208	SER	0	0.060	0.034	9.143	0.022	0.022	0.000	0.000	0.000	0.000
8	C	209	ASP	-1	-0.859	-0.957	12.169	-0.377	-0.377	0.000	0.000	0.000	0.000
9	C	210	THR	0	0.056	0.029	14.980	0.017	0.017	0.000	0.000	0.000	0.000
10	C	211	GLU	-1	-0.806	-0.887	11.221	-0.746	-0.746	0.000	0.000	0.000	0.000
11	C	212	ARG	1	0.847	0.905	10.698	0.566	0.566	0.000	0.000	0.000	0.000
12	C	213	ALA	0	0.108	0.072	14.411	0.038	0.038	0.000	0.000	0.000	0.000
13	C	214	GLN	0	-0.056	-0.030	17.473	0.013	0.013	0.000	0.000	0.000	0.000
14	C	215	LEU	0	-0.042	-0.022	12.868	0.033	0.033	0.000	0.000	0.000	0.000
15	C	216	ASP	-1	-0.800	-0.877	17.338	-0.233	-0.233	0.000	0.000	0.000	0.000
16	C	217	VAL	0	0.030	0.015	19.375	0.024	0.024	0.000	0.000	0.000	0.000
17	C	218	MET	0	-0.002	-0.004	19.773	0.011	0.011	0.000	0.000	0.000	0.000
18	C	219	LYS	1	0.977	0.986	19.687	0.137	0.137	0.000	0.000	0.000	0.000
19	C	220	LEU	0	-0.034	0.001	21.622	0.016	0.016	0.000	0.000	0.000	0.000
20	C	221	LEU	0	-0.061	-0.030	24.511	0.011	0.011	0.000	0.000	0.000	0.000
21	C	222	ASN	0	-0.059	-0.021	24.704	0.009	0.009	0.000	0.000	0.000	0.000
22	C	223	VAL	0	-0.001	0.008	21.104	0.006	0.006	0.000	0.000	0.000	0.000
23	C	224	SER	0	0.020	0.021	21.966	0.000	0.000	0.000	0.000	0.000	0.000
24	C	225	LEU	0	0.092	0.010	15.651	-0.008	-0.008	0.000	0.000	0.000	0.000
25	C	226	HIS	0	-0.001	-0.015	17.395	-0.028	-0.028	0.000	0.000	0.000	0.000
26	C	227	GLU	-1	-0.932	-0.961	18.842	-0.125	-0.125	0.000	0.000	0.000	0.000
27	C	228	MET	0	0.025	0.013	16.626	-0.016	-0.016	0.000	0.000	0.000	0.000
28	C	229	SER	0	-0.027	-0.013	13.827	-0.008	-0.008	0.000	0.000	0.000	0.000
29	C	230	ARG	1	0.908	0.947	15.541	0.096	0.096	0.000	0.000	0.000	0.000
30	C	231	LYS	1	0.872	0.945	18.196	0.136	0.136	0.000	0.000	0.000	0.000
31	C	232	ILE	0	0.035	0.021	13.470	0.000	0.000	0.000	0.000	0.000	0.000
32	C	233	SER	0	-0.029	0.001	14.135	-0.045	-0.045	0.000	0.000	0.000	0.000
33	C	234	ARG	1	0.842	0.910	6.900	1.032	1.032	0.000	0.000	0.000	0.000
34	C	235	SER	0	-0.028	-0.038	8.218	0.131	0.131	0.000	0.000	0.000	0.000
35	C	236	ARG	1	1.025	0.985	10.520	0.038	0.038	0.000	0.000	0.000	0.000
36	C	237	HIS	0	-0.001	0.000	7.483	-0.104	-0.104	0.000	0.000	0.000	0.000
37	C	238	CYS	0	0.053	0.058	6.602	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	239	ILE	0	0.031	0.017	8.532	0.006	0.006	0.000	0.000	0.000	0.000
39	C	240	ARG	1	0.894	0.949	12.049	0.033	0.033	0.000	0.000	0.000	0.000
40	C	241	VAL	0	-0.002	-0.010	8.963	0.005	0.005	0.000	0.000	0.000	0.000
41	C	242	TYR	0	-0.060	-0.036	10.299	-0.017	-0.017	0.000	0.000	0.000	0.000
42	C	243	LEU	0	0.023	0.012	11.678	0.020	0.020	0.000	0.000	0.000	0.000
43	C	244	LYS	1	0.826	0.919	13.989	0.046	0.046	0.000	0.000	0.000	0.000
44	C	245	ASP	-1	-0.873	-0.964	14.452	-0.108	-0.108	0.000	0.000	0.000	0.000
45	C	246	PRO	0	0.039	0.020	13.499	-0.029	-0.029	0.000	0.000	0.000	0.000
46	C	247	VAL	0	-0.003	-0.004	13.751	-0.044	-0.044	0.000	0.000	0.000	0.000
47	C	248	SER	0	0.015	0.010	13.117	-0.028	-0.028	0.000	0.000	0.000	0.000
48	C	249	TYR	0	-0.029	-0.001	5.999	-0.153	-0.153	0.000	0.000	0.000	0.000
49	C	250	GLY	0	-0.010	-0.008	8.721	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	251	THR	0	0.009	0.024	9.668	0.046	0.046	0.000	0.000	0.000	0.000
51	C	252	SER	0	-0.084	-0.046	8.142	0.020	0.020	0.000	0.000	0.000	0.000

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