FMO DATABASE

FMODB ID: K96K3

Calculation Name: 3B5N-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5N

Chain ID: C

ChEMBL ID:

UniProt ID: P40357

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-280723.408698
FMO2-HF: Nuclear repulsion	253120.678584
FMO2-HF: Total energy	-27602.730113
FMO2-MP2: Total energy	-27680.764019

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:431:GLY)

Summations of interaction energy for fragment #1(C:431: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.
-5.018	-2.342	0.036	-1.21	-1.502	0.005

Interaction energy analysis for fragmet #1(C:431:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.024

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	C	433	ILE	0	0.043	0.037	3.362	-1.239	0.683	0.013	-0.956	-0.979	0.004
4	C	434	LYS	1	0.927	0.958	3.350	-2.476	-1.931	0.024	-0.176	-0.393	0.001
5	C	435	PHE	0	0.047	0.026	4.265	-0.326	-0.117	-0.001	-0.078	-0.130	0.000
6	C	436	THR	0	0.062	0.021	6.163	0.174	0.174	0.000	0.000	0.000	0.000
7	C	437	LYS	1	0.977	0.986	8.184	-1.045	-1.045	0.000	0.000	0.000	0.000
8	C	438	GLN	0	0.019	0.016	7.574	0.060	0.060	0.000	0.000	0.000	0.000
9	C	439	SER	0	0.011	0.000	10.176	-0.029	-0.029	0.000	0.000	0.000	0.000
10	C	440	SER	0	-0.018	-0.011	12.216	0.002	0.002	0.000	0.000	0.000	0.000
11	C	441	VAL	0	-0.021	-0.008	13.438	-0.012	-0.012	0.000	0.000	0.000	0.000
12	C	442	ALA	0	-0.010	-0.005	14.589	-0.013	-0.013	0.000	0.000	0.000	0.000
13	C	443	SER	0	0.014	0.012	16.318	-0.008	-0.008	0.000	0.000	0.000	0.000
14	C	444	THR	0	0.013	0.000	17.864	-0.002	-0.002	0.000	0.000	0.000	0.000
15	C	445	ARG	1	0.951	0.979	16.961	-0.105	-0.105	0.000	0.000	0.000	0.000
16	C	446	ASN	0	0.023	0.011	20.788	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	447	THR	0	0.021	0.002	22.136	-0.005	-0.005	0.000	0.000	0.000	0.000
18	C	448	LEU	0	0.010	0.012	23.973	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	449	LYS	1	0.923	0.962	24.039	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	450	MET	0	-0.001	-0.005	25.068	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	451	ALA	0	0.006	0.015	28.406	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	452	GLN	0	0.038	0.010	29.323	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	453	ASP	-1	-0.859	-0.910	31.072	0.012	0.012	0.000	0.000	0.000	0.000
24	C	454	ALA	0	-0.036	-0.023	32.840	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	455	GLU	-1	-0.926	-0.958	34.417	0.033	0.033	0.000	0.000	0.000	0.000
26	C	456	ARG	1	0.850	0.911	34.389	-0.016	-0.016	0.000	0.000	0.000	0.000
27	C	457	ALA	0	-0.013	-0.008	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	458	GLY	0	0.037	0.026	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	459	MET	0	0.026	0.005	40.241	0.000	0.000	0.000	0.000	0.000	0.000
30	C	460	ASN	0	-0.017	-0.010	42.060	0.000	0.000	0.000	0.000	0.000	0.000
31	C	461	THR	0	-0.048	-0.032	42.770	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	462	LEU	0	0.014	0.003	43.851	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	463	GLY	0	0.020	0.025	46.503	0.000	0.000	0.000	0.000	0.000	0.000
34	C	464	MET	0	-0.051	-0.030	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	465	LEU	0	0.004	0.001	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	466	GLY	0	0.023	0.020	50.886	0.000	0.000	0.000	0.000	0.000	0.000
37	C	467	HIS	0	-0.006	-0.006	52.523	0.000	0.000	0.000	0.000	0.000	0.000
38	C	468	GLN	0	-0.001	-0.018	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	469	SER	0	0.006	0.011	55.102	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	470	GLU	-1	-0.921	-0.953	56.918	0.010	0.010	0.000	0.000	0.000	0.000
41	C	471	GLN	0	-0.075	-0.040	57.249	0.000	0.000	0.000	0.000	0.000	0.000
42	C	472	LEU	0	-0.012	-0.020	57.607	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	473	ASN	0	0.022	0.024	61.126	0.000	0.000	0.000	0.000	0.000	0.000
44	C	474	ASN	0	0.002	0.002	63.067	0.000	0.000	0.000	0.000	0.000	0.000
45	C	475	VAL	0	-0.043	-0.017	63.378	0.000	0.000	0.000	0.000	0.000	0.000
46	C	476	GLU	-1	-0.879	-0.938	63.411	0.007	0.007	0.000	0.000	0.000	0.000
47	C	477	GLY	0	0.041	0.027	66.791	0.000	0.000	0.000	0.000	0.000	0.000
48	C	478	ASN	0	-0.079	-0.059	68.367	0.000	0.000	0.000	0.000	0.000	0.000
49	C	479	LEU	0	-0.010	-0.006	67.412	0.000	0.000	0.000	0.000	0.000	0.000
50	C	480	ASP	-1	-0.838	-0.902	70.892	0.005	0.005	0.000	0.000	0.000	0.000
51	C	481	LEU	0	-0.034	-0.009	72.893	0.000	0.000	0.000	0.000	0.000	0.000
52	C	482	MET	0	0.023	-0.001	71.635	0.000	0.000	0.000	0.000	0.000	0.000
53	C	483	LYS	1	0.823	0.909	70.513	-0.005	-0.005	0.000	0.000	0.000	0.000
54	C	484	VAL	0	-0.026	-0.013	76.964	0.000	0.000	0.000	0.000	0.000	0.000
55	C	485	GLN	0	0.008	-0.011	77.834	0.000	0.000	0.000	0.000	0.000	0.000
56	C	486	ASN	0	0.025	0.004	77.684	0.000	0.000	0.000	0.000	0.000	0.000
57	C	487	LYS	1	0.965	1.005	79.663	-0.004	-0.004	0.000	0.000	0.000	0.000
58	C	488	VAL	0	0.006	0.009	83.370	0.000	0.000	0.000	0.000	0.000	0.000
59	C	489	ALA	0	0.018	-0.004	83.839	0.000	0.000	0.000	0.000	0.000	0.000
60	C	490	ASP	-1	-0.891	-0.944	83.936	0.002	0.002	0.000	0.000	0.000	0.000
61	C	491	GLU	-1	-0.918	-0.951	86.714	0.003	0.003	0.000	0.000	0.000	0.000
62	C	492	LYS	1	0.809	0.898	88.933	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	493	VAL	0	0.027	0.015	87.589	0.000	0.000	0.000	0.000	0.000	0.000
64	C	494	ALA	0	-0.023	-0.008	90.612	0.000	0.000	0.000	0.000	0.000	0.000
65	C	495	GLU	-1	-0.959	-0.983	92.501	0.002	0.002	0.000	0.000	0.000	0.000
66	C	496	LEU	0	0.038	0.012	91.853	0.000	0.000	0.000	0.000	0.000	0.000
67	C	497	LYS	1	0.899	0.958	94.090	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	498	LYS	1	0.902	0.954	96.027	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	499	LEU	0	-0.032	-0.012	97.969	0.000	0.000	0.000	0.000	0.000	0.000
70	C	500	GLN	0	-0.064	-0.016	98.007	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:431:GLY)