FMO DATABASE

FMODB ID: LL5Y9

Calculation Name: 1TC3-C-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	51
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-258733.974165
FMO2-HF: Nuclear repulsion	237970.272548
FMO2-HF: Total energy	-20763.701617
FMO2-MP2: Total energy	-20822.925266

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.
29.202	33.346	0.131	-2.046	-2.229	-0.01

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 : 1 / q_Mulliken : 0.917 / q_NPA : 0.930

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	204	GLY	0	0.063	0.041	2.670	7.947	10.416	0.075	-1.027	-1.517	-0.002
4	C	205	SER	0	0.010	0.011	3.292	-16.726	-15.233	0.056	-1.008	-0.541	-0.008
5	C	206	ALA	0	0.001	0.018	4.524	0.950	1.132	0.000	-0.011	-0.171	0.000
6	C	207	LEU	0	-0.015	-0.007	5.843	3.194	3.194	0.000	0.000	0.000	0.000
7	C	208	SER	0	0.063	0.035	9.140	0.189	0.189	0.000	0.000	0.000	0.000
8	C	209	ASP	-1	-0.854	-0.954	12.175	-18.295	-18.295	0.000	0.000	0.000	0.000
9	C	210	THR	0	0.056	0.029	14.977	0.315	0.315	0.000	0.000	0.000	0.000
10	C	211	GLU	-1	-0.805	-0.888	11.220	-25.432	-25.432	0.000	0.000	0.000	0.000
11	C	212	ARG	1	0.846	0.906	10.696	22.682	22.682	0.000	0.000	0.000	0.000
12	C	213	ALA	0	0.114	0.075	14.408	0.759	0.759	0.000	0.000	0.000	0.000
13	C	214	GLN	0	-0.056	-0.030	17.470	0.228	0.228	0.000	0.000	0.000	0.000
14	C	215	LEU	0	-0.048	-0.025	12.864	0.591	0.591	0.000	0.000	0.000	0.000
15	C	216	ASP	-1	-0.794	-0.874	17.335	-16.221	-16.221	0.000	0.000	0.000	0.000
16	C	217	VAL	0	0.029	0.015	19.372	0.711	0.711	0.000	0.000	0.000	0.000
17	C	218	MET	0	-0.002	-0.005	19.764	0.198	0.198	0.000	0.000	0.000	0.000
18	C	219	LYS	1	0.972	0.985	19.684	14.059	14.059	0.000	0.000	0.000	0.000
19	C	220	LEU	0	-0.027	0.005	21.620	0.502	0.502	0.000	0.000	0.000	0.000
20	C	221	LEU	0	-0.062	-0.030	24.508	0.472	0.472	0.000	0.000	0.000	0.000
21	C	222	ASN	0	-0.058	-0.020	24.702	0.103	0.103	0.000	0.000	0.000	0.000
22	C	223	VAL	0	-0.002	0.007	21.093	0.084	0.084	0.000	0.000	0.000	0.000
23	C	224	SER	0	0.019	0.020	21.953	-0.538	-0.538	0.000	0.000	0.000	0.000
24	C	225	LEU	0	0.091	0.009	15.637	-0.363	-0.363	0.000	0.000	0.000	0.000
25	C	226	HIS	0	-0.001	-0.014	17.383	-0.911	-0.911	0.000	0.000	0.000	0.000
26	C	227	GLU	-1	-0.931	-0.960	18.831	-12.441	-12.441	0.000	0.000	0.000	0.000
27	C	228	MET	0	0.025	0.013	16.616	-0.490	-0.490	0.000	0.000	0.000	0.000
28	C	229	SER	0	-0.034	-0.015	13.815	-0.222	-0.222	0.000	0.000	0.000	0.000
29	C	230	ARG	1	0.914	0.949	15.532	13.154	13.154	0.000	0.000	0.000	0.000
30	C	231	LYS	1	0.876	0.947	18.188	12.930	12.930	0.000	0.000	0.000	0.000
31	C	232	ILE	0	0.035	0.022	13.463	0.133	0.133	0.000	0.000	0.000	0.000
32	C	233	SER	0	-0.028	0.002	14.131	-1.015	-1.015	0.000	0.000	0.000	0.000
33	C	234	ARG	1	0.837	0.907	6.902	29.367	29.367	0.000	0.000	0.000	0.000
34	C	235	SER	0	-0.032	-0.040	8.172	1.238	1.238	0.000	0.000	0.000	0.000
35	C	236	ARG	1	1.028	0.987	10.509	17.091	17.091	0.000	0.000	0.000	0.000
36	C	237	HIS	0	-0.004	0.000	7.483	1.453	1.453	0.000	0.000	0.000	0.000
37	C	238	CYS	0	0.043	0.052	6.590	-0.014	-0.014	0.000	0.000	0.000	0.000
38	C	239	ILE	0	0.032	0.019	8.519	1.128	1.128	0.000	0.000	0.000	0.000
39	C	240	ARG	1	0.898	0.951	12.036	20.462	20.462	0.000	0.000	0.000	0.000
40	C	241	VAL	0	-0.003	-0.011	8.960	1.081	1.081	0.000	0.000	0.000	0.000
41	C	242	TYR	0	-0.058	-0.034	10.296	0.066	0.066	0.000	0.000	0.000	0.000
42	C	243	LEU	0	0.022	0.012	11.675	1.207	1.207	0.000	0.000	0.000	0.000
43	C	244	LYS	1	0.826	0.920	13.987	18.561	18.561	0.000	0.000	0.000	0.000
44	C	245	ASP	-1	-0.874	-0.964	14.450	-16.127	-16.127	0.000	0.000	0.000	0.000
45	C	246	PRO	0	0.035	0.015	13.496	-1.363	-1.363	0.000	0.000	0.000	0.000
46	C	247	VAL	0	-0.006	-0.006	13.749	-0.887	-0.887	0.000	0.000	0.000	0.000
47	C	248	SER	0	0.020	0.012	13.116	-0.774	-0.774	0.000	0.000	0.000	0.000
48	C	249	TYR	0	-0.040	-0.008	6.008	-3.347	-3.347	0.000	0.000	0.000	0.000
49	C	250	GLY	0	-0.033	-0.022	8.720	0.889	0.889	0.000	0.000	0.000	0.000
50	C	251	THR	0	-0.013	0.011	9.667	0.981	0.981	0.000	0.000	0.000	0.000
51	C	252	SER	-1	-1.019	-1.007	8.132	-28.357	-28.357	0.000	0.000	0.000	0.000

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