FMO DATABASE

FMODB ID: LZQY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-346174.070487
FMO2-HF: Nuclear repulsion	319882.494269
FMO2-HF: Total energy	-26291.576217
FMO2-MP2: Total energy	-26368.460908

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.
-22.401	-11.617	8.936	-7.158	-12.561	-0.05

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 : -0.053 / 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	A	3	LEU	0	-0.074	-0.034	3.151	1.300	3.918	0.065	-1.100	-1.582	0.004
4	A	4	PRO	0	0.016	0.016	2.781	-2.776	-1.532	0.395	-0.757	-0.882	-0.009
5	A	5	ILE	0	0.078	0.007	2.911	-0.518	0.199	0.273	-0.168	-0.822	0.001
6	A	6	ALA	0	-0.007	0.000	5.728	0.231	0.231	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.038	-0.035	7.981	0.202	0.202	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.079	0.048	5.408	0.165	0.165	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.007	-0.005	8.563	0.224	0.224	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.928	0.952	11.011	0.822	0.822	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.063	0.051	10.314	0.043	0.043	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.023	-0.011	9.819	0.093	0.093	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.769	0.845	13.943	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.912	-0.937	16.518	-0.346	-0.346	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.065	-0.022	17.047	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.013	18.701	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.035	-0.001	16.898	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.730	-0.852	18.930	0.069	0.069	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.792	0.885	18.506	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.002	12.082	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.027	0.026	13.469	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.807	-0.933	10.385	0.658	0.658	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.909	-0.955	8.600	2.164	2.164	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.022	0.019	8.487	0.210	0.210	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.855	0.925	7.592	-0.475	-0.475	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.005	-0.008	4.032	-0.655	-0.241	0.016	-0.095	-0.334	0.000
27	A	27	THR	0	0.009	0.015	3.594	-0.309	0.243	0.011	-0.251	-0.312	-0.002
28	A	28	LEU	0	0.012	0.014	5.959	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.016	-0.012	2.246	-0.261	-0.904	2.334	-0.497	-1.195	0.001
30	A	30	LYS	1	0.964	0.975	2.543	-11.438	-9.657	1.993	-0.816	-2.958	-0.003
31	A	31	ILE	0	0.068	0.053	3.545	-0.428	-0.379	0.029	0.110	-0.187	0.000
32	A	32	LEU	0	-0.036	-0.029	6.233	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.754	-0.856	2.431	-15.254	-11.476	3.819	-3.519	-4.079	-0.042
34	A	34	GLU	-1	-0.968	-0.990	5.560	1.779	1.779	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.018	0.012	8.117	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.001	-0.006	9.121	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.844	0.903	3.393	1.011	1.285	0.001	-0.065	-0.210	0.000
38	A	38	ASP	-1	-0.873	-0.922	10.123	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.044	-0.020	13.363	0.035	0.035	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.004	-0.006	12.173	0.049	0.049	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.009	0.008	13.809	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.836	-0.925	15.306	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.025	0.005	17.356	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.007	-0.005	14.811	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.819	0.902	18.927	0.258	0.258	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.027	-0.010	21.742	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.027	0.015	21.956	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.930	0.971	21.876	0.256	0.256	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.039	-0.013	25.000	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.018	0.003	27.105	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.001	0.006	28.510	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.708	0.822	23.884	0.369	0.369	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.981	0.972	23.047	0.314	0.314	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.008	0.005	21.383	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.014	0.017	17.402	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.854	0.903	20.370	0.335	0.335	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.053	0.012	21.300	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.782	-0.871	22.353	-0.350	-0.350	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.738	-0.836	20.992	-0.400	-0.400	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.027	0.005	16.262	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.841	-0.903	19.740	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.019	-0.017	22.127	0.038	0.038	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.015	-0.004	19.053	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.002	0.000	17.157	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.826	0.903	19.716	0.321	0.321	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.804	0.917	22.578	0.233	0.233	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.023	0.029	16.036	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.938	0.976	20.911	0.099	0.099	0.000	0.000	0.000	0.000

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