FMO DATABASE

FMODB ID: J3YV9

Calculation Name: 2C1T-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C1T

Chain ID: C

ChEMBL ID:

UniProt ID: Q02821

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	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	36
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-101722.150741
FMO2-HF: Nuclear repulsion	87020.406735
FMO2-HF: Total energy	-14701.744006
FMO2-MP2: Total energy	-14743.286822

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:2:ALA)

Summations of interaction energy for fragment #1(C:2:ALA)

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.
-0.513	1.067	0.014	-0.854	-0.741	0

Interaction energy analysis for fragmet #1(C:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.004

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].
3	C	4	ARG	1	0.973	0.980	3.353	-0.771	0.809	0.014	-0.854	-0.741
4	C	5	VAL	0	0.012	0.016	6.019	0.261	0.261	0.000	0.000	0.000
5	C	6	ALA	0	-0.005	-0.004	9.074	-0.155	-0.155	0.000	0.000	0.000
6	C	7	ASP	-1	-0.926	-0.968	12.203	-0.362	-0.362	0.000	0.000	0.000
7	C	8	ALA	0	0.008	0.006	13.886	0.027	0.027	0.000	0.000	0.000
8	C	9	GLN	0	-0.045	-0.013	16.597	-0.006	-0.006	0.000	0.000	0.000
9	C	10	ILE	0	0.010	0.014	18.182	0.001	0.001	0.000	0.000	0.000
10	C	11	GLN	0	-0.005	-0.021	20.825	0.013	0.013	0.000	0.000	0.000
11	C	12	ARG	1	0.853	0.906	24.202	-0.008	-0.008	0.000	0.000	0.000
12	C	13	GLU	-1	-0.834	-0.897	27.547	-0.010	-0.010	0.000	0.000	0.000
13	C	14	THR	0	-0.002	-0.007	25.327	-0.001	-0.001	0.000	0.000	0.000
14	C	15	TYR	0	-0.056	-0.025	21.770	-0.012	-0.012	0.000	0.000	0.000
15	C	16	ASP	-1	-0.812	-0.897	25.886	-0.056	-0.056	0.000	0.000	0.000
16	C	17	SER	0	-0.048	-0.026	25.999	-0.007	-0.007	0.000	0.000	0.000
17	C	18	ASN	0	-0.079	-0.031	26.973	-0.005	-0.005	0.000	0.000	0.000
18	C	28	THR	0	0.022	-0.004	20.243	-0.002	-0.002	0.000	0.000	0.000
19	C	29	LYS	1	0.928	0.970	23.303	0.136	0.136	0.000	0.000	0.000
20	C	30	VAL	0	0.070	0.046	23.794	-0.013	-0.013	0.000	0.000	0.000
21	C	31	ALA	0	-0.015	-0.019	25.672	-0.002	-0.002	0.000	0.000	0.000
22	C	32	SER	0	0.021	-0.005	27.137	0.006	0.006	0.000	0.000	0.000
23	C	33	SER	0	0.038	0.028	30.312	0.004	0.004	0.000	0.000	0.000
24	C	34	ALA	0	0.065	0.031	31.699	0.003	0.003	0.000	0.000	0.000
25	C	35	VAL	0	-0.064	-0.051	26.443	0.002	0.002	0.000	0.000	0.000
26	C	36	MET	0	-0.036	-0.031	27.791	-0.011	-0.011	0.000	0.000	0.000
27	C	37	ASN	0	0.067	0.055	30.616	-0.001	-0.001	0.000	0.000	0.000
28	C	38	ARG	1	0.972	1.003	27.384	0.091	0.091	0.000	0.000	0.000
29	C	39	ARG	1	0.942	0.960	22.993	0.141	0.141	0.000	0.000	0.000
30	C	40	LYS	1	0.991	1.005	28.007	0.079	0.079	0.000	0.000	0.000
31	C	41	ILE	0	0.002	-0.002	27.498	-0.008	-0.008	0.000	0.000	0.000
32	C	42	ALA	0	-0.009	0.003	26.808	0.007	0.007	0.000	0.000	0.000
33	C	43	MET	0	0.016	0.005	28.677	-0.006	-0.006	0.000	0.000	0.000
34	C	44	PRO	0	0.001	-0.010	29.491	0.002	0.002	0.000	0.000	0.000
35	C	45	LYS	1	1.026	1.031	30.689	0.062	0.062	0.000	0.000	0.000
36	C	46	ARG	1	0.963	0.986	31.886	0.088	0.088	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ALA)