FMO DATABASE

FMODB ID: JLZ29

Calculation Name: 3B1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B1S

Chain ID: A

ChEMBL ID:

UniProt ID: O67813

Base Structure: X-ray

Registration Date: 2023-09-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-105003.723717
FMO2-HF: Nuclear repulsion	91777.376805
FMO2-HF: Total energy	-13226.346912
FMO2-MP2: Total energy	-13262.877193

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:232:PRO)

Summations of interaction energy for fragment #1(A:232: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.
2.429	5.377	0.6	-1.071	-2.476	0.003

Interaction energy analysis for fragmet #1(A:232:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.003

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	234	VAL	0	0.077	0.028	3.844	-0.620	0.686	-0.008	-0.507	-0.790	0.002
4	A	235	LYS	1	1.018	1.018	2.458	-1.282	-0.160	0.606	-0.441	-1.288	0.001
5	A	236	SER	0	0.021	-0.017	3.341	0.819	1.339	0.002	-0.123	-0.398	0.000
6	A	237	ARG	1	0.979	1.015	5.526	0.997	0.997	0.000	0.000	0.000	0.000
7	A	238	ILE	0	0.047	0.014	7.181	0.226	0.226	0.000	0.000	0.000	0.000
8	A	239	LYS	1	0.917	0.959	5.186	1.172	1.172	0.000	0.000	0.000	0.000
9	A	240	ALA	0	-0.044	-0.011	9.441	0.121	0.121	0.000	0.000	0.000	0.000
10	A	241	ARG	1	0.880	0.926	11.257	0.334	0.334	0.000	0.000	0.000	0.000
11	A	242	MET	0	0.046	0.018	10.728	0.061	0.061	0.000	0.000	0.000	0.000
12	A	243	ARG	1	0.938	0.968	9.995	0.452	0.452	0.000	0.000	0.000	0.000
13	A	244	GLU	-1	-0.855	-0.916	15.352	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	245	LEU	0	-0.001	-0.012	16.443	0.027	0.027	0.000	0.000	0.000	0.000
15	A	246	ALA	0	0.000	0.008	18.306	0.021	0.021	0.000	0.000	0.000	0.000
16	A	247	LYS	1	0.961	0.978	19.868	0.162	0.162	0.000	0.000	0.000	0.000
17	A	248	SER	0	-0.008	-0.012	21.743	0.010	0.010	0.000	0.000	0.000	0.000
18	A	249	ARG	1	0.986	1.000	21.884	0.116	0.116	0.000	0.000	0.000	0.000
19	A	250	MET	0	0.027	0.009	24.272	0.007	0.007	0.000	0.000	0.000	0.000
20	A	251	MET	0	-0.033	-0.024	24.679	0.008	0.008	0.000	0.000	0.000	0.000
21	A	252	ALA	0	0.026	0.025	27.869	0.005	0.005	0.000	0.000	0.000	0.000
22	A	253	GLU	-1	-0.850	-0.914	29.051	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	254	VAL	0	0.007	0.011	29.944	0.004	0.004	0.000	0.000	0.000	0.000
24	A	255	PRO	0	-0.072	-0.032	32.553	0.004	0.004	0.000	0.000	0.000	0.000
25	A	256	LYS	1	0.848	0.912	32.776	0.062	0.062	0.000	0.000	0.000	0.000
26	A	257	ALA	0	-0.059	-0.008	34.529	0.001	0.001	0.000	0.000	0.000	0.000
27	A	258	THR	0	0.032	0.009	36.444	0.001	0.001	0.000	0.000	0.000	0.000
28	A	259	VAL	0	-0.009	-0.015	37.742	0.002	0.002	0.000	0.000	0.000	0.000
29	A	260	VAL	0	-0.017	-0.003	33.469	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	261	ILE	0	0.000	0.009	34.655	0.003	0.003	0.000	0.000	0.000	0.000
31	A	262	THR	0	-0.013	-0.008	33.702	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	263	ASN	0	0.015	0.011	32.586	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:232:PRO)