FMO DATABASE

FMODB ID: 94LZ2

Calculation Name: 1B6W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6W

Chain ID: A

ChEMBL ID:

UniProt ID: P19267

Base Structure: X-ray

Registration Date: 2023-06-22

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-348181.73015
FMO2-HF: Nuclear repulsion	321889.86472
FMO2-HF: Total energy	-26291.865429
FMO2-MP2: Total energy	-26368.749756

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:1:MED)

Summations of interaction energy for fragment #1(A:1:MED)

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.
-18.759	-7.844	7.521	-6.505	-11.931	-0.042

Interaction energy analysis for fragmet #1(A:1:MED)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.020

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	3	LEU	0	-0.057	-0.032	2.537	0.647	3.633	0.434	-1.361	-2.059	0.003
4	A	4	PRO	0	-0.008	0.001	2.796	-1.611	-0.122	0.365	-0.843	-1.011	-0.011
5	A	5	ILE	0	0.066	0.012	3.180	-0.844	-0.220	0.789	-0.312	-1.101	0.004
6	A	6	ALA	0	0.010	0.007	5.822	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.034	-0.030	8.382	0.124	0.124	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.054	0.035	5.232	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.011	-0.006	8.439	0.183	0.183	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.909	0.956	10.713	0.592	0.592	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.054	0.042	10.093	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.014	-0.006	9.595	0.060	0.060	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.813	0.882	13.650	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.919	-0.958	16.217	-0.264	-0.264	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.061	-0.022	16.552	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.024	0.016	18.269	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.017	0.011	16.804	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.748	-0.846	18.864	0.128	0.128	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.761	0.840	18.788	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.040	0.025	12.284	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.023	0.022	13.936	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.800	-0.923	10.514	0.916	0.916	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.850	-0.905	8.820	2.511	2.511	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.016	0.017	8.366	0.150	0.150	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.812	0.904	7.824	-0.797	-0.797	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.023	0.003	4.097	-0.804	-0.386	0.023	-0.103	-0.338	0.001
27	A	27	THR	0	-0.017	-0.035	3.612	-0.083	0.451	0.011	-0.216	-0.329	-0.001
28	A	28	LEU	0	0.004	0.017	6.010	-0.306	-0.306	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.005	-0.005	2.292	-0.413	-0.906	2.159	-0.483	-1.182	0.003
30	A	30	LYS	1	0.913	0.955	2.927	-7.538	-6.141	0.905	-0.463	-1.839	-0.004
31	A	31	ILE	0	0.080	0.047	3.617	-0.686	-0.676	0.012	0.111	-0.133	0.000
32	A	32	LEU	0	-0.027	-0.017	6.096	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.746	-0.848	2.527	-15.505	-11.784	2.824	-2.795	-3.751	-0.037
34	A	34	GLU	-1	-0.975	-0.992	5.499	1.341	1.341	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.028	0.017	7.824	0.081	0.081	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.004	-0.004	8.915	0.068	0.068	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.839	0.897	3.740	1.961	2.190	-0.001	-0.040	-0.188	0.000
38	A	38	ASP	-1	-0.869	-0.923	10.498	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.043	-0.025	13.055	0.055	0.055	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.012	0.001	12.467	0.066	0.066	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.010	0.006	14.202	0.084	0.084	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.835	-0.889	15.728	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.030	0.007	17.530	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.008	0.000	15.007	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.769	0.865	19.079	0.324	0.324	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.032	-0.009	21.987	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.033	0.022	22.107	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.957	0.984	22.067	0.291	0.291	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.032	-0.010	25.323	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.035	-0.010	27.229	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.004	0.006	28.715	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.694	0.810	23.969	0.379	0.379	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.975	0.975	23.146	0.315	0.315	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.012	-0.002	21.601	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.037	0.024	17.743	0.044	0.044	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.816	0.884	20.950	0.359	0.359	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.061	0.022	21.558	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.759	-0.868	22.458	-0.375	-0.375	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.734	-0.825	21.213	-0.407	-0.407	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.012	-0.001	16.609	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.787	-0.870	19.580	-0.328	-0.328	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	-0.016	22.103	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.006	-0.001	18.512	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.017	0.007	16.909	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.804	0.873	19.458	0.327	0.327	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.837	0.908	22.258	0.255	0.255	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.002	0.014	15.710	0.026	0.026	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.898	0.971	20.458	0.141	0.141	0.000	0.000	0.000	0.000

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