FMO DATABASE

FMODB ID: 3QK4L

Calculation Name: 1B79-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B79

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACB0

Base Structure: X-ray

Registration Date: 2023-03-13

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-776085.780798
FMO2-HF: Nuclear repulsion	736497.069217
FMO2-HF: Total energy	-39588.711581
FMO2-MP2: Total energy	-39705.104006

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
-2.143	0.23	0.268	-1.057	-1.582	0.002

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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

Sort

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	28	HIS	1	0.837	0.962	3.886	-1.435	0.150	-0.014	-0.835	-0.735	0.003
4	A	29	SER	0	-0.060	-0.041	6.572	0.010	0.010	0.000	0.000	0.000	0.000
5	A	30	ILE	0	0.076	0.024	9.042	0.006	0.006	0.000	0.000	0.000	0.000
6	A	31	GLU	-1	-0.841	-0.917	8.821	-0.188	-0.188	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.000	0.016	6.284	0.000	0.000	0.000	0.000	0.000	0.000
8	A	33	GLU	-1	-0.726	-0.870	8.221	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	34	GLN	0	-0.023	-0.025	11.544	0.013	0.013	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.005	-0.026	9.992	0.033	0.033	0.000	0.000	0.000	0.000
11	A	36	VAL	0	-0.038	0.002	10.423	0.017	0.017	0.000	0.000	0.000	0.000
12	A	37	LEU	0	0.004	-0.005	12.859	0.025	0.025	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.037	0.017	15.686	0.014	0.014	0.000	0.000	0.000	0.000
14	A	39	GLY	0	0.010	-0.004	15.210	0.012	0.012	0.000	0.000	0.000	0.000
15	A	40	LEU	0	-0.011	-0.015	16.168	0.012	0.012	0.000	0.000	0.000	0.000
16	A	41	MET	0	-0.075	-0.023	18.310	0.014	0.014	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.088	-0.049	18.749	0.010	0.010	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.897	-0.959	19.157	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	44	ASN	0	0.002	-0.010	20.380	0.001	0.001	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.878	-0.920	22.538	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.809	0.924	14.931	0.136	0.136	0.000	0.000	0.000	0.000
22	A	47	TRP	0	0.008	0.007	17.957	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.831	-0.919	19.209	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.939	-0.961	15.860	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.048	-0.032	14.235	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	51	ALA	0	0.003	-0.001	15.841	0.004	0.004	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-1.001	-0.992	17.642	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	53	ARG	1	0.810	0.914	11.715	0.106	0.106	0.000	0.000	0.000	0.000
29	A	54	VAL	0	-0.072	-0.025	12.815	0.015	0.015	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.019	0.007	14.966	0.003	0.003	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.043	0.009	16.908	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.978	-1.012	18.113	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.839	-0.898	13.684	0.007	0.007	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.075	-0.030	13.606	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	60	TYR	0	-0.017	-0.026	10.821	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	61	THR	0	-0.020	-0.002	15.583	0.020	0.020	0.000	0.000	0.000	0.000
37	A	62	ARG	1	0.984	0.977	18.271	0.023	0.023	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.046	0.023	20.333	0.001	0.001	0.000	0.000	0.000	0.000
39	A	64	HIS	0	0.022	0.038	14.772	0.010	0.010	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.893	0.962	18.581	0.032	0.032	0.000	0.000	0.000	0.000
41	A	66	HIS	0	-0.046	-0.019	20.023	0.002	0.002	0.000	0.000	0.000	0.000
42	A	67	ILE	0	0.024	0.005	19.703	0.003	0.003	0.000	0.000	0.000	0.000
43	A	68	PHE	0	0.058	0.027	16.780	0.003	0.003	0.000	0.000	0.000	0.000
44	A	69	THR	0	-0.027	-0.029	20.346	0.005	0.005	0.000	0.000	0.000	0.000
45	A	70	GLU	-1	-0.849	-0.920	23.515	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.022	-0.015	18.396	0.000	0.000	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.044	0.026	22.901	0.001	0.001	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.869	0.942	24.263	0.032	0.032	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.059	-0.032	26.498	0.002	0.002	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.088	0.052	24.336	0.004	0.004	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.943	-0.968	25.793	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	77	SER	0	-0.161	-0.086	28.757	0.004	0.004	0.000	0.000	0.000	0.000
53	A	78	GLY	0	-0.042	-0.022	30.543	0.002	0.002	0.000	0.000	0.000	0.000
54	A	79	SER	0	-0.093	-0.036	30.397	0.001	0.001	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.029	0.021	27.709	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	81	ILE	0	0.014	-0.006	21.515	0.001	0.001	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.832	-0.894	23.652	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.031	-0.030	24.359	0.003	0.003	0.000	0.000	0.000	0.000
59	A	84	ILE	0	-0.032	-0.020	25.629	0.003	0.003	0.000	0.000	0.000	0.000
60	A	85	THR	0	0.029	0.002	28.530	0.004	0.004	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.012	0.008	23.045	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	ALA	0	-0.030	-0.030	27.377	0.002	0.002	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-0.950	-0.953	28.692	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.052	-0.040	29.301	0.002	0.002	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.017	-0.004	25.477	0.002	0.002	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.967	-0.980	30.198	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.902	0.954	33.094	0.029	0.029	0.000	0.000	0.000	0.000
68	A	93	GLN	0	-0.091	-0.042	30.535	0.004	0.004	0.000	0.000	0.000	0.000
69	A	94	GLY	0	-0.038	-0.016	34.079	0.001	0.001	0.000	0.000	0.000	0.000
70	A	95	GLN	0	0.033	0.021	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.021	0.046	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.891	-0.949	28.339	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.101	-0.070	28.136	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	VAL	0	0.006	0.006	23.074	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.005	0.001	23.468	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.001	-0.007	25.412	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	PHE	0	0.048	0.006	26.302	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	103	ALA	0	-0.024	-0.013	26.362	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	104	TYR	0	0.012	-0.020	17.543	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	105	LEU	0	0.056	0.034	21.667	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	106	ALA	0	-0.047	-0.031	22.413	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.958	-0.989	18.959	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.005	0.003	16.608	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	109	SER	0	-0.024	-0.015	18.116	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	110	LYS	1	0.888	0.941	20.441	0.052	0.052	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.006	-0.002	15.857	0.007	0.007	0.000	0.000	0.000	0.000
87	A	112	THR	0	-0.050	0.016	13.768	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	113	PRO	0	0.006	0.014	13.110	0.014	0.014	0.000	0.000	0.000	0.000
89	A	114	SER	0	0.069	0.012	15.031	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	115	ALA	0	-0.073	-0.021	14.716	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.038	0.011	11.026	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.013	-0.010	8.653	0.050	0.050	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.084	0.030	9.536	-0.083	-0.083	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.071	0.030	10.906	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.011	0.008	6.186	0.013	0.013	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.021	-0.022	5.723	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	122	ALA	0	0.009	0.010	7.412	0.019	0.019	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.830	-0.929	7.565	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.101	-0.043	2.579	-0.769	0.019	0.282	-0.222	-0.847	-0.001
100	A	125	VAL	0	-0.056	-0.069	5.933	0.141	0.141	0.000	0.000	0.000	0.000
101	A	126	ARG	1	0.969	1.023	9.044	0.012	0.012	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-1.042	-1.013	6.890	0.377	0.377	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)