FMO DATABASE

FMODB ID: QY81Y

Calculation Name: 5I27-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I27

Chain ID: A

ChEMBL ID:

UniProt ID: P10258

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	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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-641190.609586
FMO2-HF: Nuclear repulsion	606313.01589
FMO2-HF: Total energy	-34877.593696
FMO2-MP2: Total energy	-34982.044523

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-1.641	3.159	2.486	-2.641	-4.646	-0.014

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.013

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	9	GLY	0	0.079	0.045	3.815	-0.969	0.426	-0.022	-0.633	-0.740	0.002
4	A	10	GLN	0	0.046	0.025	2.727	-3.802	-1.043	2.481	-1.780	-3.460	-0.016
5	A	11	LYS	1	0.990	0.992	4.547	1.446	1.555	-0.001	-0.013	-0.095	0.000
6	A	12	LEU	0	0.046	0.032	6.360	0.192	0.192	0.000	0.000	0.000	0.000
7	A	13	PHE	0	0.076	0.050	8.132	0.062	0.062	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.011	-0.022	6.972	0.062	0.062	0.000	0.000	0.000	0.000
9	A	15	SER	0	-0.064	-0.031	9.639	0.127	0.127	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.013	-0.004	12.012	0.075	0.075	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.017	0.016	12.022	0.040	0.040	0.000	0.000	0.000	0.000
12	A	18	GLN	0	-0.011	-0.017	12.566	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.882	0.965	15.499	0.264	0.264	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.014	0.004	17.452	0.032	0.032	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.036	0.009	17.113	0.029	0.029	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.005	0.001	18.889	0.019	0.019	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.865	-0.927	21.238	-0.162	-0.162	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.823	0.914	22.687	0.177	0.177	0.000	0.000	0.000	0.000
19	A	25	GLY	0	-0.021	-0.005	24.672	0.009	0.009	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.053	-0.015	21.763	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	27	HIS	0	0.016	0.006	19.407	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.006	-0.006	14.615	0.006	0.006	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.981	0.987	15.007	0.446	0.446	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.837	-0.921	8.979	-1.495	-1.495	0.000	0.000	0.000	0.000
25	A	31	SER	0	0.023	0.005	9.755	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	32	SER	0	-0.012	-0.008	10.501	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.060	0.027	10.902	0.068	0.068	0.000	0.000	0.000	0.000
28	A	34	ILE	0	-0.036	-0.016	5.185	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.747	-0.855	7.242	-0.626	-0.626	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.010	-0.005	9.477	0.187	0.187	0.000	0.000	0.000	0.000
31	A	37	TYR	0	0.045	0.020	3.613	-0.322	-0.190	0.003	-0.043	-0.093	0.000
32	A	38	GLN	0	-0.038	-0.039	3.092	0.482	0.842	0.026	-0.169	-0.218	0.000
33	A	39	PHE	0	0.014	-0.001	6.751	0.310	0.310	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.012	-0.004	9.713	0.132	0.132	0.000	0.000	0.000	0.000
35	A	41	ILE	0	0.021	0.006	4.742	0.130	0.175	-0.001	-0.003	-0.040	0.000
36	A	42	LYS	1	0.866	0.956	9.024	0.103	0.103	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.061	-0.037	10.805	0.008	0.008	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.035	-0.033	12.420	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.016	-0.008	10.756	0.025	0.025	0.000	0.000	0.000	0.000
40	A	46	TRP	0	0.004	-0.022	11.670	0.128	0.128	0.000	0.000	0.000	0.000
41	A	47	PHE	0	-0.028	-0.011	10.998	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.067	-0.047	8.212	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.973	-0.964	10.578	0.719	0.719	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.878	-0.956	13.428	0.327	0.327	0.000	0.000	0.000	0.000
45	A	51	GLY	0	-0.044	-0.006	14.761	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.010	-0.005	15.403	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.054	-0.035	15.070	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.008	-0.015	17.798	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.078	0.027	20.798	0.009	0.009	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.039	0.017	22.950	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.725	-0.853	17.986	0.186	0.186	0.000	0.000	0.000	0.000
52	A	58	TRP	0	-0.026	-0.012	14.147	0.009	0.009	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.891	0.921	19.305	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.815	0.923	18.906	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	61	VAL	0	0.067	0.034	15.008	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.019	0.016	17.674	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.893	0.942	20.017	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.784	-0.859	17.353	0.256	0.256	0.000	0.000	0.000	0.000
59	A	65	MET	0	-0.041	0.002	14.018	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.933	0.960	18.366	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	67	ARG	1	0.903	0.952	18.637	-0.199	-0.199	0.000	0.000	0.000	0.000
62	A	68	TYR	0	0.063	0.038	16.235	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.008	-0.029	19.694	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.068	-0.021	21.865	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.896	-0.940	20.512	0.152	0.152	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.049	-0.034	18.993	0.017	0.017	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.053	0.048	22.115	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.040	-0.041	22.005	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.894	-0.936	21.510	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.021	-0.024	16.681	0.008	0.008	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.031	0.015	16.623	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.065	-0.019	13.285	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.883	0.924	15.172	0.517	0.517	0.000	0.000	0.000	0.000
74	A	80	GLN	0	-0.041	-0.049	13.268	0.099	0.099	0.000	0.000	0.000	0.000
75	A	81	ALA	0	-0.021	-0.001	15.294	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.060	0.021	16.475	0.024	0.024	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.020	-0.002	19.773	0.013	0.013	0.000	0.000	0.000	0.000
78	A	84	ILE	0	0.017	0.012	14.717	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	TRP	0	-0.011	0.001	17.018	0.013	0.013	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.016	-0.002	18.323	0.024	0.024	0.000	0.000	0.000	0.000
81	A	87	GLN	0	0.035	0.007	20.557	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.003	-0.001	15.497	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.787	0.877	20.038	0.078	0.078	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.823	-0.893	22.388	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	91	ILE	0	-0.025	-0.013	21.101	0.007	0.007	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.095	-0.026	19.347	0.011	0.011	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.041	-0.009	23.802	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)