FMO DATABASE

FMODB ID: 39KLL

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	OptH
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	-345506.279813
FMO2-HF: Nuclear repulsion	319215.956904
FMO2-HF: Total energy	-26290.322909
FMO2-MP2: Total energy	-26367.20308

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.
-21.293	-11.977	9.2	-6.62	-11.897	-0.035

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 : -0.072 / q_NPA : -0.032

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	-0.083	-0.034	2.881	0.882	3.657	0.097	-1.173	-1.699	0.001
4	A	4	PRO	0	0.010	0.016	3.023	-3.287	-2.020	0.238	-0.711	-0.794	-0.007
5	A	5	ILE	0	0.091	0.014	2.231	0.684	0.292	2.136	-0.335	-1.410	0.003
6	A	6	ALA	0	-0.027	-0.016	5.605	0.474	0.474	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.037	-0.033	7.838	0.316	0.316	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.083	0.053	5.393	0.234	0.234	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.033	-0.019	8.356	0.281	0.281	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.930	0.957	10.648	1.079	1.079	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.076	0.053	10.214	0.071	0.071	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.015	-0.007	9.811	0.100	0.100	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.809	0.908	13.959	0.206	0.206	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.902	-0.932	16.390	-0.412	-0.412	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.068	-0.025	17.199	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.029	0.011	18.893	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.053	-0.012	16.662	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.881	-0.939	18.686	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.894	0.929	17.775	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.007	-0.014	11.375	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.014	0.021	12.457	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.873	-0.966	9.028	0.044	0.044	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.880	-0.948	7.542	1.517	1.517	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.017	0.029	7.811	0.248	0.248	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.917	0.957	6.700	0.281	0.281	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.014	-0.002	3.110	-0.850	-0.266	0.065	-0.131	-0.519	0.000
27	A	27	THR	0	-0.004	0.000	3.423	0.203	1.028	0.028	-0.413	-0.440	-0.003
28	A	28	LEU	0	0.000	0.011	6.108	0.267	0.267	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.007	-0.012	2.321	-0.047	-0.489	2.122	-0.473	-1.207	0.000
30	A	30	LYS	1	0.983	0.981	2.908	-9.157	-8.102	2.395	-0.800	-2.650	0.002
31	A	31	ILE	0	0.045	0.037	4.504	-1.029	-0.981	0.015	0.088	-0.151	0.000
32	A	32	LEU	0	-0.034	-0.027	6.968	-0.386	-0.386	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.802	-0.881	2.583	-14.279	-10.857	2.104	-2.639	-2.887	-0.031
34	A	34	GLU	-1	-0.975	-0.997	5.750	2.327	2.327	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.024	0.013	7.788	-0.245	-0.245	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.005	-0.005	9.218	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.911	0.957	3.705	-1.589	-1.415	0.000	-0.033	-0.140	0.000
38	A	38	ASP	-1	-0.890	-0.933	9.889	0.524	0.524	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.032	-0.011	12.982	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	-0.006	12.296	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.032	-0.014	13.823	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.904	-0.961	15.369	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.025	0.002	17.450	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.014	-0.007	14.817	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.894	0.943	19.056	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.011	-0.002	21.797	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.025	0.016	22.073	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.916	0.962	22.280	0.087	0.087	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.042	-0.015	24.993	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.010	0.008	27.125	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	0.003	28.508	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.736	0.837	23.872	0.242	0.242	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.984	0.973	22.918	0.232	0.232	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.008	0.004	21.323	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.023	0.023	17.281	0.043	0.043	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.931	0.958	20.373	0.246	0.246	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.052	0.009	21.149	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.899	-0.951	22.224	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.726	-0.825	21.018	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.018	0.003	16.171	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.924	-0.957	19.430	-0.240	-0.240	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.050	-0.029	22.103	0.044	0.044	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.032	0.005	18.616	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.002	-0.001	17.473	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.929	0.966	19.784	0.157	0.157	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.838	0.930	22.150	0.071	0.071	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.036	0.038	15.981	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.933	0.971	20.882	-0.055	-0.055	0.000	0.000	0.000	0.000

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