FMO DATABASE

FMODB ID: 1N4MZ

Calculation Name: 1W5L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W5L

Chain ID: A

ChEMBL ID:

UniProt ID: P03069

Base Structure: X-ray

Registration Date: 2023-09-21

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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-114636.84161
FMO2-HF: Nuclear repulsion	101124.05105
FMO2-HF: Total energy	-13512.79056
FMO2-MP2: Total energy	-13551.211078

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:ARG)

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

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.
-7.304	-1.233	2.946	-3.334	-5.683	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.971

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	A	3	LYS	1	1.005	1.013	3.055	23.704	26.771	0.158	-1.440	-1.786	0.004
4	A	4	GLN	0	-0.027	-0.006	2.283	-12.635	-10.432	2.784	-1.721	-3.266	-0.010
5	A	5	ILE	0	0.003	-0.003	3.690	1.695	2.496	0.004	-0.173	-0.631	0.000
6	A	6	GLU	-1	-0.921	-0.960	5.715	-20.547	-20.547	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.837	-0.920	7.250	-27.951	-27.951	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.875	0.931	6.404	32.430	32.430	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.028	-0.004	8.819	2.652	2.652	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.876	-0.936	11.323	-19.565	-19.565	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.962	-0.981	11.376	-22.273	-22.273	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.033	-0.031	11.187	1.510	1.510	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.004	-0.002	14.566	1.437	1.437	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.008	0.010	16.721	1.503	1.503	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.920	0.951	17.457	16.172	16.172	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.046	0.038	19.176	0.707	0.707	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.027	0.003	20.805	0.942	0.942	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.041	-0.021	22.277	0.592	0.592	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.048	0.025	21.552	0.501	0.501	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.007	-0.009	25.138	0.599	0.599	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.018	-0.007	27.036	0.639	0.639	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.979	-0.990	26.519	-10.923	-10.923	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.044	0.012	28.490	0.404	0.404	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.031	-0.006	31.232	0.374	0.374	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.907	0.944	29.119	10.352	10.352	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.019	0.008	31.596	0.272	0.272	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.977	0.989	33.647	9.102	9.102	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.958	0.973	36.813	8.544	8.544	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.052	-0.014	37.502	0.197	0.197	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	0.007	37.728	0.174	0.174	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.024	0.010	41.329	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.010	-1.009	38.774	-8.058	-8.058	0.000	0.000	0.000	0.000

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