FMO DATABASE

FMODB ID: LJQ69

Calculation Name: 1B79-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-775685.27202
FMO2-HF: Nuclear repulsion	736096.020751
FMO2-HF: Total energy	-39589.251269
FMO2-MP2: Total energy	-39705.5955

3D Structure Molmil

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.
-4.025	-1.132	0.581	-1.235	-2.237	-0.001

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 : -0.030 / q_NPA : -0.017

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	0.880	0.963	3.754	-1.571	0.053	-0.008	-0.862	-0.753	0.002
4	A	29	SER	0	-0.070	-0.039	6.352	0.007	0.007	0.000	0.000	0.000	0.000
5	A	30	ILE	0	0.081	0.029	8.694	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	31	GLU	-1	-0.823	-0.917	8.703	-0.324	-0.324	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.019	0.031	6.014	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	33	GLU	-1	-0.722	-0.853	7.983	-0.252	-0.252	0.000	0.000	0.000	0.000
9	A	34	GLN	0	-0.050	-0.041	11.352	0.032	0.032	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.018	-0.034	9.841	0.057	0.057	0.000	0.000	0.000	0.000
11	A	36	VAL	0	-0.040	0.000	10.288	0.028	0.028	0.000	0.000	0.000	0.000
12	A	37	LEU	0	0.008	0.000	12.784	0.049	0.049	0.000	0.000	0.000	0.000
13	A	38	GLY	0	0.055	0.021	15.523	0.028	0.028	0.000	0.000	0.000	0.000
14	A	39	GLY	0	-0.001	-0.011	15.092	0.024	0.024	0.000	0.000	0.000	0.000
15	A	40	LEU	0	-0.014	-0.009	16.090	0.022	0.022	0.000	0.000	0.000	0.000
16	A	41	MET	0	-0.073	-0.020	18.277	0.030	0.030	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.091	-0.051	18.215	0.021	0.021	0.000	0.000	0.000	0.000
18	A	43	ASP	-1	-0.902	-0.963	18.755	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	44	ASN	0	0.006	-0.015	20.076	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	45	GLU	-1	-0.863	-0.911	21.898	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.795	0.911	14.422	0.284	0.284	0.000	0.000	0.000	0.000
22	A	47	TRP	0	-0.004	-0.006	17.627	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.832	-0.919	19.033	-0.152	-0.152	0.000	0.000	0.000	0.000
24	A	49	ASP	-1	-0.848	-0.918	15.501	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	50	VAL	0	-0.037	-0.028	13.923	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	51	ALA	0	0.003	0.002	15.514	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	52	GLU	-1	-0.993	-0.989	17.469	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	53	ARG	1	0.729	0.876	11.209	0.355	0.355	0.000	0.000	0.000	0.000
29	A	54	VAL	0	-0.082	-0.037	12.664	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.017	0.006	14.522	0.029	0.029	0.000	0.000	0.000	0.000
31	A	56	ALA	0	0.058	0.021	16.872	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	57	ASP	-1	-0.914	-0.975	18.053	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.818	-0.869	13.529	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.077	-0.032	13.701	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	60	TYR	0	-0.020	-0.027	10.862	0.029	0.029	0.000	0.000	0.000	0.000
36	A	61	THR	0	-0.011	-0.001	15.386	0.042	0.042	0.000	0.000	0.000	0.000
37	A	62	ARG	1	1.003	0.985	18.030	0.057	0.057	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.040	0.022	20.172	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	64	HIS	0	0.009	0.001	14.470	0.019	0.019	0.000	0.000	0.000	0.000
40	A	65	ARG	1	0.818	0.923	18.392	0.100	0.100	0.000	0.000	0.000	0.000
41	A	66	HIS	0	-0.061	-0.035	19.896	0.002	0.002	0.000	0.000	0.000	0.000
42	A	67	ILE	0	0.031	0.009	19.608	0.005	0.005	0.000	0.000	0.000	0.000
43	A	68	PHE	0	0.040	0.021	16.415	0.006	0.006	0.000	0.000	0.000	0.000
44	A	69	THR	0	-0.020	-0.028	20.273	0.008	0.008	0.000	0.000	0.000	0.000
45	A	70	GLU	-1	-0.799	-0.867	23.466	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	71	MET	0	-0.019	-0.010	18.375	0.004	0.004	0.000	0.000	0.000	0.000
47	A	72	ALA	0	0.044	0.027	22.763	0.003	0.003	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.846	0.922	24.277	0.085	0.085	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.048	-0.025	26.382	0.006	0.006	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.080	0.040	24.123	0.009	0.009	0.000	0.000	0.000	0.000
51	A	76	GLU	-1	-0.933	-0.957	25.295	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	77	SER	0	-0.155	-0.083	28.738	0.010	0.010	0.000	0.000	0.000	0.000
53	A	78	GLY	0	-0.041	-0.022	30.600	0.005	0.005	0.000	0.000	0.000	0.000
54	A	79	SER	0	-0.083	-0.027	30.225	0.003	0.003	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.026	0.012	27.702	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	81	ILE	0	0.008	-0.003	21.491	0.003	0.003	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.831	-0.883	23.572	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.013	-0.020	24.022	0.007	0.007	0.000	0.000	0.000	0.000
59	A	84	ILE	0	-0.040	-0.022	25.475	0.006	0.006	0.000	0.000	0.000	0.000
60	A	85	THR	0	0.001	-0.020	28.497	0.008	0.008	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.018	0.009	22.889	0.005	0.005	0.000	0.000	0.000	0.000
62	A	87	ALA	0	-0.026	-0.026	27.249	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-0.856	-0.893	28.511	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.043	-0.054	29.276	0.005	0.005	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.017	0.000	25.310	0.005	0.005	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.973	-0.985	30.031	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	92	ARG	1	0.810	0.890	32.898	0.069	0.069	0.000	0.000	0.000	0.000
68	A	93	GLN	0	-0.103	-0.058	30.513	0.007	0.007	0.000	0.000	0.000	0.000
69	A	94	GLY	0	-0.040	-0.018	33.908	0.001	0.001	0.000	0.000	0.000	0.000
70	A	95	GLN	0	0.026	0.024	28.970	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.024	0.034	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.885	-0.944	28.086	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	98	SER	0	-0.079	-0.049	27.785	0.000	0.000	0.000	0.000	0.000	0.000
74	A	99	VAL	0	-0.011	0.001	22.999	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	100	GLY	0	0.011	0.002	23.200	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.006	-0.005	25.118	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	PHE	0	0.039	0.003	26.029	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	103	ALA	0	-0.024	-0.013	26.089	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	104	TYR	0	-0.001	-0.002	17.125	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	105	LEU	0	0.062	0.038	21.385	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	106	ALA	0	-0.040	-0.031	22.174	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.934	-0.979	18.555	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.008	0.006	16.339	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	109	SER	0	-0.002	-0.006	17.887	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	110	LYS	1	0.870	0.936	20.238	0.102	0.102	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.019	-0.006	15.899	0.015	0.015	0.000	0.000	0.000	0.000
87	A	112	THR	0	-0.027	0.018	13.763	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	113	PRO	0	-0.005	0.011	13.115	0.024	0.024	0.000	0.000	0.000	0.000
89	A	114	SER	0	0.053	0.009	14.733	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	115	ALA	0	-0.065	-0.021	14.733	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.029	0.011	10.595	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.011	-0.011	8.290	0.066	0.066	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.076	0.030	8.962	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.051	0.025	10.689	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.004	0.008	5.560	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.028	-0.023	5.425	-0.274	-0.274	0.000	0.000	0.000	0.000
97	A	122	ALA	0	0.010	0.009	7.478	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.828	-0.932	7.198	-0.422	-0.422	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.085	-0.039	2.599	-1.411	-0.142	0.589	-0.373	-1.484	-0.003
100	A	125	VAL	0	-0.073	-0.044	5.584	0.284	0.284	0.000	0.000	0.000	0.000
101	A	126	ARG	1	0.891	0.954	9.048	0.275	0.275	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-1.037	-1.011	6.287	0.321	0.321	0.000	0.000	0.000	0.000

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