FMO DATABASE

FMODB ID: 3957L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-105078.958768
FMO2-HF: Nuclear repulsion	91852.428917
FMO2-HF: Total energy	-13226.529852
FMO2-MP2: Total energy	-13263.067395

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.
-3.082	0.479	0.21	-1.223	-2.549	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 : 0.038 / 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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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	0.099	0.047	3.880	-0.562	0.540	-0.007	-0.399	-0.695	0.002
4	A	235	LYS	1	1.007	1.001	2.785	0.037	1.131	0.180	-0.294	-0.981	0.000
5	A	236	SER	0	0.001	-0.015	2.971	-1.786	-0.658	0.039	-0.513	-0.654	0.001
6	A	237	ARG	1	0.918	0.961	5.028	0.049	0.180	-0.001	-0.010	-0.121	0.000
7	A	238	ILE	0	0.058	0.024	7.439	0.096	0.096	0.000	0.000	0.000	0.000
8	A	239	LYS	1	0.913	0.949	4.392	-0.603	-0.497	-0.001	-0.007	-0.098	0.000
9	A	240	ALA	0	-0.049	-0.005	9.106	0.069	0.069	0.000	0.000	0.000	0.000
10	A	241	ARG	1	0.890	0.925	11.052	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	242	MET	0	0.034	0.012	10.822	0.001	0.001	0.000	0.000	0.000	0.000
12	A	243	ARG	1	0.946	0.969	10.050	-0.323	-0.323	0.000	0.000	0.000	0.000
13	A	244	GLU	-1	-0.792	-0.869	15.097	0.075	0.075	0.000	0.000	0.000	0.000
14	A	245	LEU	0	0.012	0.004	17.044	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	246	ALA	0	0.003	0.006	18.155	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	247	LYS	1	0.943	0.975	19.238	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	248	SER	0	-0.026	-0.024	21.269	0.002	0.002	0.000	0.000	0.000	0.000
18	A	249	ARG	1	0.995	0.998	22.158	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	250	MET	0	0.009	0.005	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	251	MET	0	-0.010	-0.018	24.650	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	252	ALA	0	0.010	0.013	27.381	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	253	GLU	-1	-0.840	-0.906	28.403	0.014	0.014	0.000	0.000	0.000	0.000
23	A	254	VAL	0	-0.003	0.004	29.225	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	255	PRO	0	-0.045	-0.029	31.738	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	256	LYS	1	0.815	0.900	32.113	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	257	ALA	0	-0.036	0.001	34.020	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	258	THR	0	0.008	-0.005	36.015	0.000	0.000	0.000	0.000	0.000	0.000
28	A	259	VAL	0	0.000	-0.002	37.647	0.000	0.000	0.000	0.000	0.000	0.000
29	A	260	VAL	0	-0.003	-0.002	33.288	0.001	0.001	0.000	0.000	0.000	0.000
30	A	261	ILE	0	0.005	0.010	34.364	0.000	0.000	0.000	0.000	0.000	0.000
31	A	262	THR	0	-0.014	-0.006	33.611	0.004	0.004	0.000	0.000	0.000	0.000
32	A	263	ASN	0	-0.001	0.007	32.666	-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:232:PRO)