FMO DATABASE

FMODB ID: G6191

Calculation Name: 3B5N-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5N

Chain ID: B

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	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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-288947.558047
FMO2-HF: Nuclear repulsion	261425.503314
FMO2-HF: Total energy	-27522.054733
FMO2-MP2: Total energy	-27601.753411

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(B:189:ALA)

Summations of interaction energy for fragment #1(B:189:ALA)

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.
-7.433	-2.931	3.058	-3.373	-4.186	-0.024

Interaction energy analysis for fragmet #1(B:189:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.014

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	B	191	ALA	0	0.064	0.024	3.874	-1.923	-0.432	-0.010	-0.706	-0.774	0.002
4	B	192	GLU	-1	-0.898	-0.941	2.499	-7.945	-5.366	3.067	-2.546	-3.100	-0.026
5	B	193	VAL	0	-0.044	-0.029	3.858	0.697	1.129	0.001	-0.121	-0.312	0.000
6	B	194	GLN	0	-0.003	-0.006	5.947	0.481	0.481	0.000	0.000	0.000	0.000
7	B	195	ALA	0	0.040	0.027	7.639	0.192	0.192	0.000	0.000	0.000	0.000
8	B	196	ARG	1	0.992	0.987	7.938	1.168	1.168	0.000	0.000	0.000	0.000
9	B	197	HIS	0	0.017	0.009	9.753	0.123	0.123	0.000	0.000	0.000	0.000
10	B	198	GLN	0	0.006	-0.003	11.890	0.037	0.037	0.000	0.000	0.000	0.000
11	B	199	GLU	-1	-0.917	-0.945	12.156	-0.583	-0.583	0.000	0.000	0.000	0.000
12	B	200	LEU	0	-0.016	-0.007	12.714	0.051	0.051	0.000	0.000	0.000	0.000
13	B	201	LEU	0	0.041	0.024	15.628	0.046	0.046	0.000	0.000	0.000	0.000
14	B	202	LYS	1	0.836	0.920	16.059	0.452	0.452	0.000	0.000	0.000	0.000
15	B	203	LEU	0	-0.021	-0.001	18.318	0.023	0.023	0.000	0.000	0.000	0.000
16	B	204	GLU	-1	-0.912	-0.958	19.695	-0.104	-0.104	0.000	0.000	0.000	0.000
17	B	205	LYS	1	0.883	0.935	21.605	0.149	0.149	0.000	0.000	0.000	0.000
18	B	206	SER	0	-0.051	-0.045	22.671	0.015	0.015	0.000	0.000	0.000	0.000
19	B	207	MET	0	0.004	0.006	24.052	0.012	0.012	0.000	0.000	0.000	0.000
20	B	208	ALA	0	0.004	0.015	25.695	0.013	0.013	0.000	0.000	0.000	0.000
21	B	209	GLU	-1	-0.897	-0.940	27.682	-0.107	-0.107	0.000	0.000	0.000	0.000
22	B	210	LEU	0	-0.012	-0.011	28.368	0.006	0.006	0.000	0.000	0.000	0.000
23	B	211	THR	0	-0.034	-0.037	28.913	0.006	0.006	0.000	0.000	0.000	0.000
24	B	212	GLN	0	-0.042	-0.023	31.463	0.006	0.006	0.000	0.000	0.000	0.000
25	B	213	LEU	0	0.005	0.004	32.605	0.004	0.004	0.000	0.000	0.000	0.000
26	B	214	PHE	0	-0.065	-0.031	32.160	0.001	0.001	0.000	0.000	0.000	0.000
27	B	215	ASN	0	0.003	-0.003	34.398	0.003	0.003	0.000	0.000	0.000	0.000
28	B	216	ASP	-1	-0.821	-0.904	37.465	-0.056	-0.056	0.000	0.000	0.000	0.000
29	B	217	MET	0	-0.062	-0.029	39.203	0.004	0.004	0.000	0.000	0.000	0.000
30	B	218	GLU	-1	-0.953	-0.973	39.941	-0.048	-0.048	0.000	0.000	0.000	0.000
31	B	219	GLU	-1	-0.943	-0.977	41.615	-0.035	-0.035	0.000	0.000	0.000	0.000
32	B	220	LEU	0	-0.004	0.004	42.718	0.002	0.002	0.000	0.000	0.000	0.000
33	B	221	VAL	0	-0.054	-0.021	44.554	0.001	0.001	0.000	0.000	0.000	0.000
34	B	222	ILE	0	-0.026	-0.017	44.948	0.002	0.002	0.000	0.000	0.000	0.000
35	B	223	GLU	-1	-0.926	-0.963	48.153	-0.034	-0.034	0.000	0.000	0.000	0.000
36	B	224	GLN	0	-0.067	-0.049	47.315	0.001	0.001	0.000	0.000	0.000	0.000
37	B	225	GLN	0	-0.060	-0.032	50.993	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	226	GLU	-1	-0.917	-0.954	52.744	-0.025	-0.025	0.000	0.000	0.000	0.000
39	B	227	ASN	0	-0.084	-0.050	54.411	0.000	0.000	0.000	0.000	0.000	0.000
40	B	228	VAL	0	-0.014	-0.004	53.749	0.001	0.001	0.000	0.000	0.000	0.000
41	B	229	ASP	-1	-0.836	-0.904	56.477	-0.028	-0.028	0.000	0.000	0.000	0.000
42	B	230	VAL	0	-0.035	-0.019	58.811	0.001	0.001	0.000	0.000	0.000	0.000
43	B	231	ILE	0	-0.056	-0.030	58.167	0.001	0.001	0.000	0.000	0.000	0.000
44	B	232	ASP	-1	-0.927	-0.961	60.270	-0.027	-0.027	0.000	0.000	0.000	0.000
45	B	233	LYS	1	0.794	0.877	62.275	0.022	0.022	0.000	0.000	0.000	0.000
46	B	234	ASN	0	0.004	-0.002	64.649	0.002	0.002	0.000	0.000	0.000	0.000
47	B	235	VAL	0	-0.044	-0.020	64.145	0.001	0.001	0.000	0.000	0.000	0.000
48	B	236	GLU	-1	-0.874	-0.920	66.484	-0.021	-0.021	0.000	0.000	0.000	0.000
49	B	237	ASP	-1	-0.836	-0.912	68.249	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	238	ALA	0	-0.020	-0.011	69.967	0.001	0.001	0.000	0.000	0.000	0.000
51	B	239	GLN	0	-0.078	-0.038	70.261	0.000	0.000	0.000	0.000	0.000	0.000
52	B	240	LEU	0	0.065	0.033	71.987	0.001	0.001	0.000	0.000	0.000	0.000
53	B	241	ASP	-1	-0.885	-0.936	74.594	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	242	VAL	0	-0.061	-0.030	74.539	0.001	0.001	0.000	0.000	0.000	0.000
55	B	243	GLU	-1	-0.945	-0.959	75.733	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	244	GLN	0	-0.059	-0.045	77.518	0.001	0.001	0.000	0.000	0.000	0.000
57	B	245	GLY	0	0.005	0.002	79.974	0.001	0.001	0.000	0.000	0.000	0.000
58	B	246	VAL	0	0.001	0.000	79.636	0.001	0.001	0.000	0.000	0.000	0.000
59	B	247	GLY	0	0.044	0.030	82.187	0.000	0.000	0.000	0.000	0.000	0.000
60	B	248	HIS	0	-0.010	0.000	83.895	0.001	0.001	0.000	0.000	0.000	0.000
61	B	249	THR	0	-0.053	-0.037	84.699	0.000	0.000	0.000	0.000	0.000	0.000
62	B	250	ASP	-1	-0.902	-0.947	86.633	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	251	LYS	1	0.890	0.934	86.808	0.015	0.015	0.000	0.000	0.000	0.000
64	B	252	ALA	0	0.027	0.028	90.152	0.000	0.000	0.000	0.000	0.000	0.000
65	B	253	VAL	0	0.025	0.002	89.894	0.000	0.000	0.000	0.000	0.000	0.000
66	B	254	LYS	1	0.879	0.932	92.408	0.014	0.014	0.000	0.000	0.000	0.000
67	B	255	SER	0	-0.022	-0.017	94.261	0.000	0.000	0.000	0.000	0.000	0.000
68	B	256	ALA	0	-0.030	-0.008	95.235	0.000	0.000	0.000	0.000	0.000	0.000
69	B	257	ARG	1	0.853	0.948	91.282	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:189:ALA)