FMO DATABASE

FMODB ID: Z69JN

Calculation Name: 3Q8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q91XJ1

Base Structure: X-ray

Registration Date: 2023-06-26

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-484561.592416
FMO2-HF: Nuclear repulsion	444667.195389
FMO2-HF: Total energy	-39894.397026
FMO2-MP2: Total energy	-40010.955435

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:172:GLY)

Summations of interaction energy for fragment #1(A:172:GLY)

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.
-1.242	1.25	0.287	-0.891	-1.887	0

Interaction energy analysis for fragmet #1(A:172:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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].
3	A	174	ASP	-1	-0.878	-0.931	3.493	-1.731	-0.301	0.001	-0.537	-0.894
4	A	175	SER	0	-0.065	-0.038	2.721	0.277	0.864	0.286	-0.233	-0.640
5	A	176	GLU	-1	-0.918	-0.961	4.130	-1.134	-0.659	0.000	-0.121	-0.353
6	A	177	GLN	0	-0.080	-0.040	6.088	0.641	0.641	0.000	0.000	0.000
7	A	178	LEU	0	0.060	0.026	7.287	0.226	0.226	0.000	0.000	0.000
8	A	179	GLN	0	-0.022	-0.011	6.916	0.033	0.033	0.000	0.000	0.000
9	A	180	ARG	1	0.909	0.957	8.380	0.948	0.948	0.000	0.000	0.000
10	A	181	GLU	-1	-0.919	-0.958	12.044	-0.351	-0.351	0.000	0.000	0.000
11	A	182	LEU	0	0.004	-0.003	11.916	0.067	0.067	0.000	0.000	0.000
12	A	183	LYS	1	0.855	0.947	14.214	0.335	0.335	0.000	0.000	0.000
13	A	184	GLU	-1	-0.927	-0.973	16.120	-0.164	-0.164	0.000	0.000	0.000
14	A	185	LEU	0	0.028	0.014	16.892	0.031	0.031	0.000	0.000	0.000
15	A	186	ALA	0	-0.011	-0.003	18.736	0.024	0.024	0.000	0.000	0.000
16	A	187	LEU	0	-0.031	-0.026	20.063	0.013	0.013	0.000	0.000	0.000
17	A	188	GLU	-1	-0.771	-0.873	22.298	-0.116	-0.116	0.000	0.000	0.000
18	A	189	GLU	-1	-0.989	-1.000	23.044	-0.172	-0.172	0.000	0.000	0.000
19	A	190	GLU	-1	-0.931	-0.977	24.661	-0.140	-0.140	0.000	0.000	0.000
20	A	191	ARG	1	0.846	0.935	26.541	0.124	0.124	0.000	0.000	0.000
21	A	192	LEU	0	-0.047	-0.031	26.758	0.012	0.012	0.000	0.000	0.000
22	A	193	ILE	0	-0.020	-0.002	27.822	0.010	0.010	0.000	0.000	0.000
23	A	194	GLN	0	-0.033	-0.015	30.901	0.005	0.005	0.000	0.000	0.000
24	A	195	GLU	-1	-0.908	-0.968	32.175	-0.083	-0.083	0.000	0.000	0.000
25	A	196	LEU	0	-0.054	-0.033	32.188	0.008	0.008	0.000	0.000	0.000
26	A	197	GLU	-1	-0.951	-0.971	34.679	-0.080	-0.080	0.000	0.000	0.000
27	A	198	ASP	-1	-0.902	-0.952	37.043	-0.069	-0.069	0.000	0.000	0.000
28	A	199	VAL	0	-0.051	-0.018	38.084	0.006	0.006	0.000	0.000	0.000
29	A	200	GLU	-1	-0.886	-0.938	39.738	-0.052	-0.052	0.000	0.000	0.000
30	A	201	LYS	1	0.931	0.954	39.359	0.071	0.071	0.000	0.000	0.000
31	A	202	ASN	0	0.040	-0.001	41.969	0.005	0.005	0.000	0.000	0.000
32	A	203	ARG	1	0.912	0.968	43.858	0.054	0.054	0.000	0.000	0.000
33	A	204	LYS	1	0.870	0.945	45.468	0.052	0.052	0.000	0.000	0.000
34	A	205	VAL	0	0.012	0.017	47.641	0.002	0.002	0.000	0.000	0.000
35	A	206	VAL	0	-0.031	-0.009	48.701	0.002	0.002	0.000	0.000	0.000
36	A	207	ALA	0	0.012	0.002	50.101	0.002	0.002	0.000	0.000	0.000
37	A	208	GLU	-1	-0.881	-0.941	51.666	-0.039	-0.039	0.000	0.000	0.000
38	A	209	ASN	0	-0.065	-0.047	53.035	0.002	0.002	0.000	0.000	0.000
39	A	210	LEU	0	-0.014	-0.015	53.052	0.001	0.001	0.000	0.000	0.000
40	A	211	GLU	-1	-0.914	-0.941	55.761	-0.031	-0.031	0.000	0.000	0.000
41	A	212	LYS	1	0.902	0.948	56.467	0.033	0.033	0.000	0.000	0.000
42	A	213	VAL	0	-0.036	-0.013	58.933	0.001	0.001	0.000	0.000	0.000
43	A	214	GLN	0	-0.008	-0.015	57.861	0.001	0.001	0.000	0.000	0.000
44	A	215	ALA	0	0.032	0.029	62.277	0.001	0.001	0.000	0.000	0.000
45	A	216	GLU	-1	-0.867	-0.934	63.955	-0.022	-0.022	0.000	0.000	0.000
46	A	217	ALA	0	-0.043	-0.031	64.878	0.001	0.001	0.000	0.000	0.000
47	A	218	GLU	-1	-0.930	-0.947	66.591	-0.021	-0.021	0.000	0.000	0.000
48	A	219	ARG	1	0.828	0.910	68.447	0.021	0.021	0.000	0.000	0.000
49	A	220	LEU	0	-0.032	-0.037	68.042	0.001	0.001	0.000	0.000	0.000
50	A	221	ASP	-1	-0.842	-0.899	69.934	-0.019	-0.019	0.000	0.000	0.000
51	A	222	GLN	0	-0.105	-0.052	72.560	0.001	0.001	0.000	0.000	0.000
52	A	223	GLU	-1	-0.913	-0.967	73.951	-0.018	-0.018	0.000	0.000	0.000
53	A	224	GLU	-1	-0.939	-0.959	74.752	-0.017	-0.017	0.000	0.000	0.000
54	A	225	ALA	0	-0.033	-0.027	76.664	0.001	0.001	0.000	0.000	0.000
55	A	226	GLN	0	-0.066	-0.040	78.764	0.001	0.001	0.000	0.000	0.000
56	A	227	TYR	0	0.092	0.040	77.573	0.001	0.001	0.000	0.000	0.000
57	A	228	GLN	0	-0.034	-0.001	78.542	0.001	0.001	0.000	0.000	0.000
58	A	229	ARG	1	0.871	0.936	80.184	0.016	0.016	0.000	0.000	0.000
59	A	230	GLU	-1	-0.852	-0.925	84.242	-0.014	-0.014	0.000	0.000	0.000
60	A	231	TYR	0	-0.041	-0.011	84.491	0.001	0.001	0.000	0.000	0.000
61	A	232	SER	0	-0.057	-0.048	86.441	0.001	0.001	0.000	0.000	0.000
62	A	233	GLU	-1	-0.939	-0.961	88.501	-0.012	-0.012	0.000	0.000	0.000
63	A	234	PHE	0	0.043	0.010	88.497	0.000	0.000	0.000	0.000	0.000
64	A	235	LYS	1	0.914	0.973	90.343	0.011	0.011	0.000	0.000	0.000
65	A	236	ARG	1	0.906	0.943	90.437	0.012	0.012	0.000	0.000	0.000
66	A	237	GLN	0	0.095	0.060	94.307	0.000	0.000	0.000	0.000	0.000
67	A	238	GLN	0	-0.033	-0.013	94.657	0.000	0.000	0.000	0.000	0.000
68	A	239	LEU	0	-0.066	-0.039	94.862	0.000	0.000	0.000	0.000	0.000
69	A	240	GLU	-1	-0.908	-0.953	97.619	-0.010	-0.010	0.000	0.000	0.000
70	A	241	LEU	0	0.008	-0.003	98.616	0.000	0.000	0.000	0.000	0.000
71	A	242	ASP	-1	-0.903	-0.953	100.799	-0.009	-0.009	0.000	0.000	0.000
72	A	243	ASP	-1	-0.908	-0.961	102.634	-0.009	-0.009	0.000	0.000	0.000
73	A	244	GLU	-1	-0.974	-0.986	103.619	-0.009	-0.009	0.000	0.000	0.000
74	A	245	LEU	0	-0.021	-0.005	105.483	0.000	0.000	0.000	0.000	0.000
75	A	246	LYS	1	0.891	0.959	103.454	0.009	0.009	0.000	0.000	0.000
76	A	247	SER	0	-0.043	-0.015	108.623	0.000	0.000	0.000	0.000	0.000
77	A	248	VAL	0	0.022	0.010	110.233	0.000	0.000	0.000	0.000	0.000
78	A	249	GLU	-1	-0.903	-0.963	109.394	-0.008	-0.008	0.000	0.000	0.000
79	A	250	ASN	0	-0.044	-0.032	111.645	0.000	0.000	0.000	0.000	0.000
80	A	251	GLN	0	-0.023	-0.020	113.498	0.000	0.000	0.000	0.000	0.000
81	A	252	MET	0	-0.005	0.003	115.227	0.000	0.000	0.000	0.000	0.000
82	A	253	ARG	1	0.948	0.990	113.432	0.007	0.007	0.000	0.000	0.000
83	A	254	TYR	0	0.001	-0.015	118.954	0.000	0.000	0.000	0.000	0.000
84	A	255	ALA	0	0.038	0.014	120.583	0.000	0.000	0.000	0.000	0.000
85	A	256	GLN	0	-0.024	-0.022	121.684	0.000	0.000	0.000	0.000	0.000
86	A	257	MET	0	-0.031	-0.007	120.885	0.000	0.000	0.000	0.000	0.000
87	A	258	GLN	0	-0.038	-0.020	124.997	0.000	0.000	0.000	0.000	0.000
88	A	259	LEU	0	0.033	0.012	125.710	0.000	0.000	0.000	0.000	0.000
89	A	260	ASP	-1	-0.906	-0.950	126.256	-0.006	-0.006	0.000	0.000	0.000
90	A	261	LYS	1	0.922	0.951	127.185	0.006	0.006	0.000	0.000	0.000
91	A	262	LEU	0	0.015	0.020	130.450	0.000	0.000	0.000	0.000	0.000
92	A	263	LYS	1	0.920	0.962	128.511	0.006	0.006	0.000	0.000	0.000
93	A	264	LYS	1	0.876	0.950	130.306	0.005	0.005	0.000	0.000	0.000
94	A	265	LYS	1	0.937	0.991	135.354	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:172:GLY)