FMO DATABASE

FMODB ID: 17RZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-288494.684763
FMO2-HF: Nuclear repulsion	260972.94582
FMO2-HF: Total energy	-27521.738943
FMO2-MP2: Total energy	-27601.458738

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.
-7.464	-3.124	3.779	-3.486	-4.632	-0.017

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 : 0.032 / q_NPA : 0.012

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	0.057	0.021	3.733	-2.203	-0.360	-0.008	-0.856	-0.979	0.003
4	B	192	GLU	-1	-0.892	-0.947	2.231	-7.490	-5.491	3.783	-2.489	-3.293	-0.020
5	B	193	VAL	0	-0.036	-0.021	3.702	0.543	1.041	0.004	-0.141	-0.360	0.000
6	B	194	GLN	0	-0.012	-0.012	5.906	0.556	0.556	0.000	0.000	0.000	0.000
7	B	195	ALA	0	0.023	0.017	7.104	0.213	0.213	0.000	0.000	0.000	0.000
8	B	196	ARG	1	0.992	0.995	7.955	1.142	1.142	0.000	0.000	0.000	0.000
9	B	197	HIS	0	-0.001	-0.002	9.716	0.133	0.133	0.000	0.000	0.000	0.000
10	B	198	GLN	0	0.001	-0.006	11.630	0.069	0.069	0.000	0.000	0.000	0.000
11	B	199	GLU	-1	-0.969	-0.982	11.799	-0.672	-0.672	0.000	0.000	0.000	0.000
12	B	200	LEU	0	-0.024	-0.019	12.755	0.055	0.055	0.000	0.000	0.000	0.000
13	B	201	LEU	0	0.041	0.027	15.752	0.050	0.050	0.000	0.000	0.000	0.000
14	B	202	LYS	1	0.927	0.974	16.972	0.390	0.390	0.000	0.000	0.000	0.000
15	B	203	LEU	0	-0.019	-0.005	18.508	0.024	0.024	0.000	0.000	0.000	0.000
16	B	204	GLU	-1	-0.916	-0.955	19.883	-0.116	-0.116	0.000	0.000	0.000	0.000
17	B	205	LYS	1	0.955	0.972	21.749	0.148	0.148	0.000	0.000	0.000	0.000
18	B	206	SER	0	-0.031	-0.029	22.871	0.013	0.013	0.000	0.000	0.000	0.000
19	B	207	MET	0	0.010	0.010	24.306	0.013	0.013	0.000	0.000	0.000	0.000
20	B	208	ALA	0	-0.006	0.011	25.908	0.013	0.013	0.000	0.000	0.000	0.000
21	B	209	GLU	-1	-0.948	-0.970	27.876	-0.102	-0.102	0.000	0.000	0.000	0.000
22	B	210	LEU	0	-0.027	-0.014	28.727	0.006	0.006	0.000	0.000	0.000	0.000
23	B	211	THR	0	-0.033	-0.043	29.270	0.006	0.006	0.000	0.000	0.000	0.000
24	B	212	GLN	0	-0.070	-0.035	31.829	0.006	0.006	0.000	0.000	0.000	0.000
25	B	213	LEU	0	0.015	0.012	32.848	0.004	0.004	0.000	0.000	0.000	0.000
26	B	214	PHE	0	-0.054	-0.033	32.448	0.002	0.002	0.000	0.000	0.000	0.000
27	B	215	ASN	0	0.012	0.003	34.679	0.003	0.003	0.000	0.000	0.000	0.000
28	B	216	ASP	-1	-0.820	-0.897	37.828	-0.055	-0.055	0.000	0.000	0.000	0.000
29	B	217	MET	0	-0.083	-0.041	39.340	0.004	0.004	0.000	0.000	0.000	0.000
30	B	218	GLU	-1	-0.956	-0.977	40.436	-0.050	-0.050	0.000	0.000	0.000	0.000
31	B	219	GLU	-1	-0.932	-0.970	41.737	-0.038	-0.038	0.000	0.000	0.000	0.000
32	B	220	LEU	0	-0.028	-0.006	42.994	0.002	0.002	0.000	0.000	0.000	0.000
33	B	221	VAL	0	-0.049	-0.028	44.976	0.002	0.002	0.000	0.000	0.000	0.000
34	B	222	ILE	0	-0.027	-0.017	45.072	0.002	0.002	0.000	0.000	0.000	0.000
35	B	223	GLU	-1	-0.931	-0.962	48.274	-0.034	-0.034	0.000	0.000	0.000	0.000
36	B	224	GLN	0	-0.050	-0.035	47.796	0.001	0.001	0.000	0.000	0.000	0.000
37	B	225	GLN	0	-0.062	-0.035	51.244	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	226	GLU	-1	-0.920	-0.951	52.952	-0.027	-0.027	0.000	0.000	0.000	0.000
39	B	227	ASN	0	-0.072	-0.048	54.629	0.000	0.000	0.000	0.000	0.000	0.000
40	B	228	VAL	0	-0.011	-0.007	53.939	0.001	0.001	0.000	0.000	0.000	0.000
41	B	229	ASP	-1	-0.835	-0.897	56.854	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	230	VAL	0	-0.044	-0.021	59.006	0.001	0.001	0.000	0.000	0.000	0.000
43	B	231	ILE	0	-0.066	-0.033	58.362	0.001	0.001	0.000	0.000	0.000	0.000
44	B	232	ASP	-1	-0.917	-0.954	60.461	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	233	LYS	1	0.893	0.925	62.467	0.022	0.022	0.000	0.000	0.000	0.000
46	B	234	ASN	0	-0.024	-0.024	64.948	0.001	0.001	0.000	0.000	0.000	0.000
47	B	235	VAL	0	-0.036	-0.018	64.508	0.001	0.001	0.000	0.000	0.000	0.000
48	B	236	GLU	-1	-0.939	-0.956	66.682	-0.023	-0.023	0.000	0.000	0.000	0.000
49	B	237	ASP	-1	-0.846	-0.909	68.346	-0.020	-0.020	0.000	0.000	0.000	0.000
50	B	238	ALA	0	-0.035	-0.021	70.238	0.001	0.001	0.000	0.000	0.000	0.000
51	B	239	GLN	0	-0.063	-0.031	70.588	0.000	0.000	0.000	0.000	0.000	0.000
52	B	240	LEU	0	0.062	0.028	72.171	0.001	0.001	0.000	0.000	0.000	0.000
53	B	241	ASP	-1	-0.884	-0.934	74.809	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	242	VAL	0	-0.066	-0.030	74.727	0.001	0.001	0.000	0.000	0.000	0.000
55	B	243	GLU	-1	-0.942	-0.957	76.161	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	244	GLN	0	-0.055	-0.037	77.853	0.001	0.001	0.000	0.000	0.000	0.000
57	B	245	GLY	0	-0.015	-0.012	80.229	0.001	0.001	0.000	0.000	0.000	0.000
58	B	246	VAL	0	0.004	-0.006	79.950	0.000	0.000	0.000	0.000	0.000	0.000
59	B	247	GLY	0	0.041	0.032	82.641	0.000	0.000	0.000	0.000	0.000	0.000
60	B	248	HIS	0	-0.036	-0.024	84.030	0.001	0.001	0.000	0.000	0.000	0.000
61	B	249	THR	0	-0.058	-0.034	85.178	0.000	0.000	0.000	0.000	0.000	0.000
62	B	250	ASP	-1	-0.930	-0.957	86.816	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	251	LYS	1	0.965	0.971	88.002	0.015	0.015	0.000	0.000	0.000	0.000
64	B	252	ALA	0	0.008	0.007	90.347	0.000	0.000	0.000	0.000	0.000	0.000
65	B	253	VAL	0	0.010	-0.001	90.176	0.000	0.000	0.000	0.000	0.000	0.000
66	B	254	LYS	1	0.891	0.947	92.744	0.014	0.014	0.000	0.000	0.000	0.000
67	B	255	SER	0	-0.032	-0.022	94.672	0.000	0.000	0.000	0.000	0.000	0.000
68	B	256	ALA	0	-0.017	0.003	95.554	0.000	0.000	0.000	0.000	0.000	0.000
69	B	257	ARG	1	0.866	0.956	91.960	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)