FMO DATABASE

FMODB ID: Q198Y

Calculation Name: 1B44-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B44

Chain ID: D

ChEMBL ID:

UniProt ID: P0CK94

Base Structure: X-ray

Registration Date: 2023-06-21

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-812057.646333
FMO2-HF: Nuclear repulsion	769320.381229
FMO2-HF: Total energy	-42737.265104
FMO2-MP2: Total energy	-42859.046197

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(D:1:ALA)

Summations of interaction energy for fragment #1(D:1: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.
-4.191	-2.632	-0.001	-0.763	-0.794	0.004

Interaction energy analysis for fragmet #1(D:1:ALA)

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 : -0.004

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	D	3	GLN	0	0.002	0.001	3.729	0.068	1.577	0.000	-0.760	-0.749	0.004
4	D	4	SER	0	-0.023	-0.027	6.303	1.044	1.044	0.000	0.000	0.000	0.000
5	D	5	ILE	0	0.021	0.022	7.882	-0.188	-0.188	0.000	0.000	0.000	0.000
6	D	6	THR	0	0.009	-0.015	9.951	0.033	0.033	0.000	0.000	0.000	0.000
7	D	7	GLU	-1	-0.876	-0.936	5.781	-4.102	-4.102	0.000	0.000	0.000	0.000
8	D	8	LEU	0	0.049	0.022	5.431	0.056	0.056	0.000	0.000	0.000	0.000
9	D	9	CYS	0	-0.106	-0.032	7.609	0.320	0.320	0.000	0.000	0.000	0.000
10	D	10	SER	0	-0.013	-0.011	10.214	0.179	0.179	0.000	0.000	0.000	0.000
11	D	11	GLU	-1	-0.945	-0.957	4.885	-1.561	-1.511	-0.001	-0.003	-0.045	0.000
12	D	12	TYR	0	-0.072	-0.022	8.043	0.281	0.281	0.000	0.000	0.000	0.000
13	D	13	HIS	0	0.038	0.026	12.557	-0.054	-0.054	0.000	0.000	0.000	0.000
14	D	14	ASN	0	-0.028	-0.030	16.288	0.015	0.015	0.000	0.000	0.000	0.000
15	D	15	THR	0	-0.017	-0.007	13.546	0.033	0.033	0.000	0.000	0.000	0.000
16	D	16	GLN	0	0.021	0.007	16.610	0.001	0.001	0.000	0.000	0.000	0.000
17	D	17	ILE	0	-0.008	0.000	13.490	0.002	0.002	0.000	0.000	0.000	0.000
18	D	18	TYR	0	-0.028	-0.013	17.430	0.028	0.028	0.000	0.000	0.000	0.000
19	D	19	THR	0	-0.002	-0.026	19.775	-0.025	-0.025	0.000	0.000	0.000	0.000
20	D	20	ILE	0	-0.039	-0.008	20.439	0.026	0.026	0.000	0.000	0.000	0.000
21	D	21	ASN	0	-0.005	-0.012	21.747	0.010	0.010	0.000	0.000	0.000	0.000
22	D	22	ASP	-1	-0.870	-0.944	23.487	-0.118	-0.118	0.000	0.000	0.000	0.000
23	D	23	LYS	1	0.928	0.982	24.199	0.091	0.091	0.000	0.000	0.000	0.000
24	D	24	ILE	0	-0.027	-0.017	22.802	0.001	0.001	0.000	0.000	0.000	0.000
25	D	25	LEU	0	-0.050	-0.009	26.585	0.005	0.005	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.059	-0.035	29.263	0.010	0.010	0.000	0.000	0.000	0.000
27	D	27	TYR	0	-0.005	-0.009	25.102	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	28	THR	0	-0.012	0.003	28.538	0.006	0.006	0.000	0.000	0.000	0.000
29	D	29	GLU	-1	-0.861	-0.935	27.931	0.009	0.009	0.000	0.000	0.000	0.000
30	D	30	SER	0	-0.046	-0.022	29.376	0.001	0.001	0.000	0.000	0.000	0.000
31	D	31	MET	0	0.056	0.037	29.871	0.005	0.005	0.000	0.000	0.000	0.000
32	D	32	ALA	0	-0.034	-0.017	32.046	0.004	0.004	0.000	0.000	0.000	0.000
33	D	33	GLY	0	0.083	0.039	32.842	0.002	0.002	0.000	0.000	0.000	0.000
34	D	34	LYS	1	0.880	0.928	31.585	-0.062	-0.062	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.912	0.942	29.706	-0.009	-0.009	0.000	0.000	0.000	0.000
36	D	36	GLU	-1	-0.851	-0.899	28.005	0.043	0.043	0.000	0.000	0.000	0.000
37	D	37	MET	0	-0.038	-0.020	25.586	0.007	0.007	0.000	0.000	0.000	0.000
38	D	38	VAL	0	0.026	0.000	23.815	-0.001	-0.001	0.000	0.000	0.000	0.000
39	D	39	ILE	0	-0.048	-0.027	25.030	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	40	ILE	0	0.025	0.011	21.949	0.002	0.002	0.000	0.000	0.000	0.000
41	D	41	THR	0	0.024	0.018	26.221	-0.007	-0.007	0.000	0.000	0.000	0.000
42	D	42	PHE	0	0.081	0.023	22.636	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	43	LYS	1	0.930	0.962	28.518	0.123	0.123	0.000	0.000	0.000	0.000
44	D	44	SER	0	-0.022	-0.010	27.369	0.007	0.007	0.000	0.000	0.000	0.000
45	D	45	GLY	0	0.027	0.021	30.602	0.001	0.001	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.049	-0.015	25.932	0.006	0.006	0.000	0.000	0.000	0.000
47	D	47	THR	0	0.010	-0.004	27.322	0.007	0.007	0.000	0.000	0.000	0.000
48	D	48	PHE	0	-0.025	-0.015	22.138	-0.009	-0.009	0.000	0.000	0.000	0.000
49	D	49	GLN	0	0.010	0.001	22.952	0.020	0.020	0.000	0.000	0.000	0.000
50	D	50	VAL	0	-0.005	0.012	19.183	-0.011	-0.011	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.904	-0.957	20.801	0.020	0.020	0.000	0.000	0.000	0.000
52	D	52	VAL	0	0.010	0.010	22.569	0.010	0.010	0.000	0.000	0.000	0.000
53	D	53	PRO	0	-0.047	-0.023	21.876	0.007	0.007	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.003	-0.006	22.837	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	55	SER	0	-0.036	-0.022	22.774	0.013	0.013	0.000	0.000	0.000	0.000
56	D	56	GLN	0	-0.009	0.000	20.905	0.015	0.015	0.000	0.000	0.000	0.000
57	D	57	HIS	0	0.044	0.031	18.260	0.014	0.014	0.000	0.000	0.000	0.000
58	D	58	ILE	0	0.014	0.013	13.136	0.011	0.011	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.860	-0.952	17.786	0.276	0.276	0.000	0.000	0.000	0.000
60	D	60	SER	0	-0.059	-0.027	12.057	-0.055	-0.055	0.000	0.000	0.000	0.000
61	D	61	GLN	0	0.064	0.008	13.838	-0.017	-0.017	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.970	1.005	15.189	-0.214	-0.214	0.000	0.000	0.000	0.000
63	D	63	LYS	1	1.001	0.993	16.022	-0.337	-0.337	0.000	0.000	0.000	0.000
64	D	64	ALA	0	-0.003	0.001	13.015	-0.027	-0.027	0.000	0.000	0.000	0.000
65	D	65	ILE	0	0.009	0.020	14.747	-0.046	-0.046	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.839	-0.935	17.757	0.059	0.059	0.000	0.000	0.000	0.000
67	D	67	ARG	1	0.994	1.006	13.541	-0.155	-0.155	0.000	0.000	0.000	0.000
68	D	68	MET	0	0.003	0.017	14.024	-0.034	-0.034	0.000	0.000	0.000	0.000
69	D	69	LYS	1	0.887	0.939	17.296	-0.080	-0.080	0.000	0.000	0.000	0.000
70	D	70	ASP	-1	-0.899	-0.940	19.691	0.046	0.046	0.000	0.000	0.000	0.000
71	D	71	THR	0	-0.065	-0.049	16.805	-0.015	-0.015	0.000	0.000	0.000	0.000
72	D	72	LEU	0	-0.001	0.018	19.480	-0.018	-0.018	0.000	0.000	0.000	0.000
73	D	73	ARG	1	0.993	1.012	21.670	-0.019	-0.019	0.000	0.000	0.000	0.000
74	D	74	ILE	0	-0.004	-0.001	21.471	-0.004	-0.004	0.000	0.000	0.000	0.000
75	D	75	THR	0	-0.017	-0.030	20.703	-0.012	-0.012	0.000	0.000	0.000	0.000
76	D	76	TYR	0	-0.024	-0.013	23.124	-0.005	-0.005	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.016	-0.005	26.364	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.069	-0.030	24.978	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.953	-0.970	27.483	-0.084	-0.084	0.000	0.000	0.000	0.000
80	D	80	THR	0	-0.049	-0.028	21.378	-0.013	-0.013	0.000	0.000	0.000	0.000
81	D	81	LYS	1	0.906	0.944	23.105	0.188	0.188	0.000	0.000	0.000	0.000
82	D	82	ILE	0	-0.009	-0.003	18.601	-0.016	-0.016	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.910	-0.945	17.320	-0.407	-0.407	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.930	0.965	15.518	0.513	0.513	0.000	0.000	0.000	0.000
85	D	85	LEU	0	0.014	0.003	16.249	0.011	0.011	0.000	0.000	0.000	0.000
86	D	87	VAL	0	0.019	0.001	15.035	0.047	0.047	0.000	0.000	0.000	0.000
87	D	88	TRP	0	0.043	0.010	14.203	-0.024	-0.024	0.000	0.000	0.000	0.000
88	D	89	ASN	0	-0.048	-0.036	18.943	0.030	0.030	0.000	0.000	0.000	0.000
89	D	90	ASN	0	-0.017	0.004	21.734	0.001	0.001	0.000	0.000	0.000	0.000
90	D	91	LYS	1	0.883	0.934	22.016	0.020	0.020	0.000	0.000	0.000	0.000
91	D	92	THR	0	0.014	0.046	24.827	-0.012	-0.012	0.000	0.000	0.000	0.000
92	D	93	PRO	0	-0.006	-0.028	26.215	0.010	0.010	0.000	0.000	0.000	0.000
93	D	94	ASN	0	0.087	0.031	22.008	0.020	0.020	0.000	0.000	0.000	0.000
94	D	95	SER	0	-0.032	-0.012	19.851	-0.004	-0.004	0.000	0.000	0.000	0.000
95	D	96	ILE	0	0.001	-0.008	16.287	-0.026	-0.026	0.000	0.000	0.000	0.000
96	D	97	ALA	0	-0.009	0.000	13.440	0.036	0.036	0.000	0.000	0.000	0.000
97	D	98	ALA	0	-0.040	-0.026	10.767	0.012	0.012	0.000	0.000	0.000	0.000
98	D	99	ILE	0	0.026	0.004	12.534	0.010	0.010	0.000	0.000	0.000	0.000
99	D	100	SER	0	0.020	0.020	12.890	-0.027	-0.027	0.000	0.000	0.000	0.000
100	D	101	MET	0	0.017	-0.006	14.409	0.053	0.053	0.000	0.000	0.000	0.000
101	D	102	GLU	-1	-0.868	-0.918	16.339	-0.497	-0.497	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.900	0.936	18.491	0.213	0.213	0.000	0.000	0.000	0.000
103	D	104	LEU	0	0.089	0.041	20.287	0.014	0.014	0.000	0.000	0.000	0.000
104	D	105	ALA	0	-0.096	-0.037	22.717	0.014	0.014	0.000	0.000	0.000	0.000
105	D	106	GLY	0	-0.001	0.009	24.915	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:ALA)