FMO DATABASE

FMODB ID: 6614Z

Calculation Name: 3SWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q16281

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	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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-173988.73626
FMO2-HF: Nuclear repulsion	155374.167129
FMO2-HF: Total energy	-18614.569131
FMO2-MP2: Total energy	-18667.864992

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(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-11.806	-13.528	15.234	-7.363	-6.148	-0.051

Interaction energy analysis for fragmet #1(A:1:GLY)

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 : 0.012

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	A	3	LEU	0	-0.038	-0.015	3.674	-0.575	1.688	-0.005	-1.248	-1.010	0.006
4	A	4	GLU	-1	-0.829	-0.925	1.807	-14.581	-19.415	15.235	-5.907	-4.493	-0.056
5	A	5	GLU	-1	-0.881	-0.932	3.391	-0.961	-0.189	0.005	-0.202	-0.575	-0.001
6	A	6	LYS	1	0.906	0.968	5.277	2.768	2.845	-0.001	-0.006	-0.070	0.000
7	A	7	VAL	0	-0.010	-0.018	7.552	0.676	0.676	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.862	-0.914	7.483	-0.772	-0.772	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.017	-0.018	9.308	0.320	0.320	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.070	-0.028	11.387	0.278	0.278	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.027	12.437	0.170	0.170	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.058	0.026	13.027	0.145	0.145	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.063	-0.048	15.231	0.135	0.135	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.015	17.066	0.091	0.091	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.850	-0.914	17.771	-0.424	-0.424	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.074	-0.047	19.348	0.074	0.074	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.046	-0.032	21.437	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.041	0.023	22.496	0.058	0.058	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.030	-0.006	23.980	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.911	0.937	25.352	0.297	0.297	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.008	0.015	27.334	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.020	0.009	28.883	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.926	0.965	27.695	0.220	0.220	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.046	0.032	31.962	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	0.009	33.340	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.006	35.033	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.903	-0.956	35.136	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.006	0.014	37.782	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.002	-0.022	38.551	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.004	0.015	41.027	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.050	-0.049	41.742	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.010	0.007	43.725	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.047	-0.020	45.462	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.974	0.991	47.606	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.002	-0.009	46.433	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.982	0.995	47.509	0.095	0.095	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.012	0.001	51.533	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.916	0.946	50.648	0.078	0.078	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.022	0.015	51.661	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.049	0.026	55.470	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.028	-0.004	57.495	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.007	0.012	56.863	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.917	-0.967	57.708	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.110	-0.058	61.342	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.056	-0.027	62.275	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.016	0.017	63.182	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)