FMO DATABASE

FMODB ID: 3QZML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-101972.525114
FMO2-HF: Nuclear repulsion	87270.443203
FMO2-HF: Total energy	-14702.081911
FMO2-MP2: Total energy	-14743.615554

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.
-1.274	0.231	0.003	-0.825	-0.683	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 : 0.031 / q_NPA : 0.001

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].
3	C	4	ARG	1	0.836	0.882	3.453	-1.539	-0.034	0.003	-0.825	-0.683
4	C	5	VAL	0	0.007	0.014	6.279	0.296	0.296	0.000	0.000	0.000
5	C	6	ALA	0	0.008	0.002	9.439	-0.143	-0.143	0.000	0.000	0.000
6	C	7	ASP	-1	-0.800	-0.884	12.569	-0.439	-0.439	0.000	0.000	0.000
7	C	8	ALA	0	0.016	0.012	13.799	0.019	0.019	0.000	0.000	0.000
8	C	9	GLN	0	-0.046	-0.014	16.774	0.000	0.000	0.000	0.000	0.000
9	C	10	ILE	0	0.012	0.015	18.399	-0.001	-0.001	0.000	0.000	0.000
10	C	11	GLN	0	-0.008	-0.012	21.114	0.013	0.013	0.000	0.000	0.000
11	C	12	ARG	1	0.872	0.915	24.490	-0.014	-0.014	0.000	0.000	0.000
12	C	13	GLU	-1	-0.823	-0.901	27.748	-0.004	-0.004	0.000	0.000	0.000
13	C	14	THR	0	-0.022	-0.017	25.953	-0.001	-0.001	0.000	0.000	0.000
14	C	15	TYR	0	-0.040	-0.009	22.097	-0.012	-0.012	0.000	0.000	0.000
15	C	16	ASP	-1	-0.760	-0.842	26.050	-0.051	-0.051	0.000	0.000	0.000
16	C	17	SER	0	-0.064	-0.036	25.689	-0.007	-0.007	0.000	0.000	0.000
17	C	18	ASN	0	-0.143	-0.092	27.054	-0.001	-0.001	0.000	0.000	0.000
18	C	28	THR	0	0.030	0.002	20.469	-0.003	-0.003	0.000	0.000	0.000
19	C	29	LYS	1	0.933	0.971	23.261	0.137	0.137	0.000	0.000	0.000
20	C	30	VAL	0	0.067	0.041	24.096	-0.012	-0.012	0.000	0.000	0.000
21	C	31	ALA	0	-0.011	-0.014	25.672	0.002	0.002	0.000	0.000	0.000
22	C	32	SER	0	0.045	0.008	27.067	0.006	0.006	0.000	0.000	0.000
23	C	33	SER	0	0.038	0.031	30.250	0.007	0.007	0.000	0.000	0.000
24	C	34	ALA	0	0.050	0.015	32.164	0.001	0.001	0.000	0.000	0.000
25	C	35	VAL	0	-0.038	-0.019	26.405	0.000	0.000	0.000	0.000	0.000
26	C	36	MET	0	-0.055	-0.029	27.442	-0.013	-0.013	0.000	0.000	0.000
27	C	37	ASN	0	0.078	0.040	30.300	-0.002	-0.002	0.000	0.000	0.000
28	C	38	ARG	1	0.972	1.005	27.641	0.099	0.099	0.000	0.000	0.000
29	C	39	ARG	1	0.908	0.936	22.639	0.146	0.146	0.000	0.000	0.000
30	C	40	LYS	1	0.979	1.006	27.925	0.087	0.087	0.000	0.000	0.000
31	C	41	ILE	0	0.021	0.011	27.588	-0.008	-0.008	0.000	0.000	0.000
32	C	42	ALA	0	-0.009	-0.001	26.963	0.008	0.008	0.000	0.000	0.000
33	C	43	MET	0	0.028	0.002	28.983	-0.005	-0.005	0.000	0.000	0.000
34	C	44	PRO	0	0.026	0.017	28.390	0.004	0.004	0.000	0.000	0.000
35	C	45	LYS	1	0.960	0.995	30.234	0.065	0.065	0.000	0.000	0.000
36	C	46	ARG	1	0.977	0.984	32.179	0.091	0.091	0.000	0.000	0.000

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