FMO DATABASE

FMODB ID: 761NK

Calculation Name: 1B9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q25659

Base Structure: X-ray

Registration Date: 2023-09-24

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	86
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-612048.159663
FMO2-HF: Nuclear repulsion	572996.814753
FMO2-HF: Total energy	-39051.34491
FMO2-MP2: Total energy	-39154.141506

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:MET)

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

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.
-11.721	-1.305	9.376	-5.494	-14.295	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.016

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	SER	0	0.031	-0.010	2.760	-4.597	-1.144	0.427	-1.900	-1.981	-0.005
4	A	4	GLU	-1	-0.897	-0.938	5.387	-2.591	-2.400	-0.001	-0.013	-0.176	0.000
5	A	5	HIS	0	-0.015	0.003	2.710	-0.266	0.945	0.322	-0.281	-1.252	-0.001
6	A	6	ARG	1	0.894	0.957	2.486	1.311	3.710	1.967	-1.418	-2.948	-0.009
7	A	7	CYS	0	-0.115	-0.062	3.138	1.587	1.144	0.052	0.789	-0.397	0.000
8	A	8	ILE	0	-0.059	-0.029	5.917	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.882	-0.925	9.448	-0.474	-0.474	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.072	-0.038	9.317	0.185	0.185	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.071	-0.042	10.411	-0.106	-0.106	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.001	-0.004	7.215	0.060	0.060	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.005	0.018	10.621	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.912	-0.966	11.894	0.217	0.217	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.068	-0.039	12.917	0.057	0.057	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.010	0.004	10.326	0.095	0.095	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.010	0.010	5.569	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.010	0.004	2.594	-5.935	-4.189	3.637	-1.841	-3.541	-0.017
19	A	20	ARG	1	0.868	0.910	4.043	1.061	1.200	0.000	-0.017	-0.122	0.000
20	A	21	TYR	0	-0.042	-0.049	6.368	0.318	0.318	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.014	-0.011	9.048	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.905	-0.918	11.513	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.044	-0.018	11.628	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.065	-0.040	11.958	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.675	-0.834	8.005	-1.087	-1.087	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.792	-0.835	7.666	0.777	0.777	0.000	0.000	0.000	0.000
27	A	28	TRP	0	-0.007	-0.033	7.304	0.027	0.027	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.873	0.911	8.690	-1.062	-1.062	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.025	0.009	10.003	0.061	0.061	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.002	0.007	9.131	0.161	0.161	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.066	0.022	12.255	-0.157	-0.157	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.001	0.006	15.098	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.024	-0.009	15.611	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.798	0.875	17.239	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.923	-0.962	15.369	0.279	0.279	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.996	-1.005	17.911	0.155	0.155	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.004	0.009	20.602	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.015	0.010	16.776	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.934	0.973	16.884	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.029	-0.019	16.971	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.029	0.014	19.910	0.036	0.036	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.030	-0.017	20.504	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.017	0.003	21.778	0.033	0.033	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.006	-0.006	23.287	0.022	0.022	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.025	0.017	19.025	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.045	-0.001	23.284	0.011	0.011	0.000	0.000	0.000	0.000
47	A	49	CYS	0	0.072	0.031	18.400	0.064	0.064	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.893	0.953	22.788	-0.249	-0.249	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.846	-0.900	23.220	0.304	0.304	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.963	0.970	19.047	-0.273	-0.273	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.019	0.008	17.063	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.019	-0.002	18.408	0.054	0.054	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.018	0.019	16.123	0.022	0.022	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.082	-0.027	13.883	0.053	0.053	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.049	0.026	11.111	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.033	-0.022	13.014	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.901	-0.955	11.947	0.953	0.953	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.045	-0.027	14.006	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.853	-0.894	16.091	0.413	0.413	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.794	0.875	19.959	-0.518	-0.518	0.000	0.000	0.000	0.000
61	A	64	MET	0	0.025	0.015	21.528	0.045	0.045	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.028	-0.012	22.327	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.890	-0.949	24.316	0.247	0.247	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.821	0.892	25.283	-0.318	-0.318	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.060	-0.024	25.885	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.861	-0.912	20.528	0.505	0.505	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.004	-0.007	17.804	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.002	-0.002	17.499	0.052	0.052	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.939	0.961	15.171	-0.557	-0.557	0.000	0.000	0.000	0.000
70	A	74	CYS	0	-0.043	0.005	8.103	0.171	0.171	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.000	-0.007	14.141	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.960	0.996	14.355	-0.443	-0.443	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.890	-0.935	15.095	0.336	0.336	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.027	-0.012	13.683	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.071	-0.053	10.908	0.020	0.020	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.850	-0.917	8.004	0.800	0.800	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.002	-0.008	8.166	0.198	0.198	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.022	0.006	2.450	-0.495	0.181	2.012	-0.440	-2.248	-0.004
79	A	83	PHE	0	-0.013	-0.032	2.900	-1.893	-0.849	0.960	-0.373	-1.630	0.000
80	A	84	GLU	-1	-0.914	-0.960	7.348	0.841	0.841	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.020	0.000	9.265	-0.347	-0.347	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.013	0.016	8.900	-0.201	-0.201	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.027	0.011	5.988	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	89	SER	0	0.042	0.024	5.338	0.124	0.124	0.000	0.000	0.000	0.000
85	A	90	HIS	0	-0.062	-0.023	7.427	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	91	HIS	0	-0.057	-0.041	6.504	-0.248	-0.248	0.000	0.000	0.000	0.000

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