FMO DATABASE

FMODB ID: QY5RY

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	OptAll
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	-484639.935685
FMO2-HF: Nuclear repulsion	444744.054138
FMO2-HF: Total energy	-39895.881547
FMO2-MP2: Total energy	-40012.312348

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.
-1.949	0.913	0.044	-1.113	-1.794	0.002

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 : 0.048 / q_NPA : 0.024

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	174	ASP	-1	-0.848	-0.907	3.745	-3.935	-2.405	-0.002	-0.658	-0.871	0.002
4	A	175	SER	0	-0.036	-0.023	3.269	1.686	2.348	0.039	-0.209	-0.492	0.000
5	A	176	GLU	-1	-0.849	-0.917	3.721	-2.060	-1.390	0.007	-0.246	-0.431	0.000
6	A	177	GLN	0	-0.132	-0.068	5.905	0.709	0.709	0.000	0.000	0.000	0.000
7	A	178	LEU	0	0.055	0.029	7.503	0.452	0.452	0.000	0.000	0.000	0.000
8	A	179	GLN	0	-0.026	-0.013	6.930	0.201	0.201	0.000	0.000	0.000	0.000
9	A	180	ARG	1	0.813	0.892	7.106	2.242	2.242	0.000	0.000	0.000	0.000
10	A	181	GLU	-1	-0.843	-0.915	12.026	-0.949	-0.949	0.000	0.000	0.000	0.000
11	A	182	LEU	0	-0.014	-0.007	11.990	0.127	0.127	0.000	0.000	0.000	0.000
12	A	183	LYS	1	0.865	0.947	14.287	0.428	0.428	0.000	0.000	0.000	0.000
13	A	184	GLU	-1	-0.889	-0.951	16.191	-0.345	-0.345	0.000	0.000	0.000	0.000
14	A	185	LEU	0	-0.028	-0.015	16.870	0.057	0.057	0.000	0.000	0.000	0.000
15	A	186	ALA	0	0.026	0.006	18.724	0.043	0.043	0.000	0.000	0.000	0.000
16	A	187	LEU	0	-0.050	-0.027	20.474	0.033	0.033	0.000	0.000	0.000	0.000
17	A	188	GLU	-1	-0.809	-0.895	22.226	-0.221	-0.221	0.000	0.000	0.000	0.000
18	A	189	GLU	-1	-0.985	-0.991	22.884	-0.212	-0.212	0.000	0.000	0.000	0.000
19	A	190	GLU	-1	-0.939	-0.974	23.933	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	191	ARG	1	0.715	0.814	26.241	0.222	0.222	0.000	0.000	0.000	0.000
21	A	192	LEU	0	-0.016	-0.014	27.171	0.019	0.019	0.000	0.000	0.000	0.000
22	A	193	ILE	0	-0.018	-0.007	27.417	0.016	0.016	0.000	0.000	0.000	0.000
23	A	194	GLN	0	-0.043	-0.019	30.822	0.012	0.012	0.000	0.000	0.000	0.000
24	A	195	GLU	-1	-0.786	-0.868	32.453	-0.154	-0.154	0.000	0.000	0.000	0.000
25	A	196	LEU	0	-0.046	-0.024	31.998	0.009	0.009	0.000	0.000	0.000	0.000
26	A	197	GLU	-1	-0.850	-0.903	35.141	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	198	ASP	-1	-0.799	-0.893	36.904	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	199	VAL	0	-0.033	-0.005	38.089	0.007	0.007	0.000	0.000	0.000	0.000
29	A	200	GLU	-1	-0.791	-0.843	39.753	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	201	LYS	1	0.758	0.855	38.237	0.098	0.098	0.000	0.000	0.000	0.000
31	A	202	ASN	0	-0.044	-0.037	41.976	0.007	0.007	0.000	0.000	0.000	0.000
32	A	203	ARG	1	0.813	0.874	43.316	0.084	0.084	0.000	0.000	0.000	0.000
33	A	204	LYS	1	0.823	0.884	45.723	0.064	0.064	0.000	0.000	0.000	0.000
34	A	205	VAL	0	0.022	0.016	47.471	0.004	0.004	0.000	0.000	0.000	0.000
35	A	206	VAL	0	-0.031	-0.013	48.372	0.003	0.003	0.000	0.000	0.000	0.000
36	A	207	ALA	0	0.014	0.005	50.007	0.003	0.003	0.000	0.000	0.000	0.000
37	A	208	GLU	-1	-0.765	-0.869	51.089	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	209	ASN	0	-0.055	-0.030	52.472	0.005	0.005	0.000	0.000	0.000	0.000
39	A	210	LEU	0	0.025	0.016	53.225	0.002	0.002	0.000	0.000	0.000	0.000
40	A	211	GLU	-1	-0.918	-0.939	55.791	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	212	LYS	1	0.847	0.910	56.399	0.051	0.051	0.000	0.000	0.000	0.000
42	A	213	VAL	0	-0.013	-0.006	58.687	0.002	0.002	0.000	0.000	0.000	0.000
43	A	214	GLN	0	-0.047	-0.031	58.211	0.001	0.001	0.000	0.000	0.000	0.000
44	A	215	ALA	0	0.008	0.008	62.261	0.001	0.001	0.000	0.000	0.000	0.000
45	A	216	GLU	-1	-0.854	-0.924	63.789	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	217	ALA	0	-0.032	-0.017	64.794	0.001	0.001	0.000	0.000	0.000	0.000
47	A	218	GLU	-1	-0.872	-0.919	66.518	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	219	ARG	1	0.768	0.840	68.358	0.034	0.034	0.000	0.000	0.000	0.000
49	A	220	LEU	0	-0.028	-0.019	67.795	0.001	0.001	0.000	0.000	0.000	0.000
50	A	221	ASP	-1	-0.904	-0.936	69.619	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	222	GLN	0	-0.138	-0.082	72.011	0.002	0.002	0.000	0.000	0.000	0.000
52	A	223	GLU	-1	-0.842	-0.895	73.977	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	224	GLU	-1	-0.898	-0.928	74.707	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	225	ALA	0	0.028	-0.002	76.596	0.001	0.001	0.000	0.000	0.000	0.000
55	A	226	GLN	0	-0.130	-0.081	78.618	0.001	0.001	0.000	0.000	0.000	0.000
56	A	227	TYR	0	0.075	0.025	76.924	0.001	0.001	0.000	0.000	0.000	0.000
57	A	228	GLN	0	-0.097	-0.047	78.327	0.001	0.001	0.000	0.000	0.000	0.000
58	A	229	ARG	1	0.880	0.949	80.305	0.026	0.026	0.000	0.000	0.000	0.000
59	A	230	GLU	-1	-0.811	-0.891	84.431	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	231	TYR	0	-0.024	-0.007	84.746	0.001	0.001	0.000	0.000	0.000	0.000
61	A	232	SER	0	-0.002	-0.012	86.628	0.001	0.001	0.000	0.000	0.000	0.000
62	A	233	GLU	-1	-0.968	-0.960	88.510	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	234	PHE	0	0.024	-0.001	87.790	0.001	0.001	0.000	0.000	0.000	0.000
64	A	235	LYS	1	0.869	0.936	90.250	0.022	0.022	0.000	0.000	0.000	0.000
65	A	236	ARG	1	0.863	0.925	90.197	0.021	0.021	0.000	0.000	0.000	0.000
66	A	237	GLN	0	0.077	0.044	94.533	0.000	0.000	0.000	0.000	0.000	0.000
67	A	238	GLN	0	-0.008	-0.003	93.603	0.000	0.000	0.000	0.000	0.000	0.000
68	A	239	LEU	0	-0.035	-0.017	95.068	0.000	0.000	0.000	0.000	0.000	0.000
69	A	240	GLU	-1	-0.888	-0.952	97.370	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	241	LEU	0	0.019	0.009	98.794	0.000	0.000	0.000	0.000	0.000	0.000
71	A	242	ASP	-1	-0.845	-0.898	100.925	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	243	ASP	-1	-0.879	-0.927	102.723	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	244	GLU	-1	-0.955	-0.973	104.398	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.024	-0.007	105.168	0.000	0.000	0.000	0.000	0.000	0.000
75	A	246	LYS	1	0.815	0.861	103.704	0.018	0.018	0.000	0.000	0.000	0.000
76	A	247	SER	0	-0.048	-0.023	108.637	0.000	0.000	0.000	0.000	0.000	0.000
77	A	248	VAL	0	0.020	0.003	110.249	0.000	0.000	0.000	0.000	0.000	0.000
78	A	249	GLU	-1	-0.923	-0.960	109.773	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	250	ASN	0	-0.014	-0.005	111.477	0.000	0.000	0.000	0.000	0.000	0.000
80	A	251	GLN	0	-0.005	0.011	113.031	0.000	0.000	0.000	0.000	0.000	0.000
81	A	252	MET	0	-0.001	-0.001	115.080	0.000	0.000	0.000	0.000	0.000	0.000
82	A	253	ARG	1	0.906	0.949	113.065	0.015	0.015	0.000	0.000	0.000	0.000
83	A	254	TYR	0	-0.003	-0.010	118.708	0.000	0.000	0.000	0.000	0.000	0.000
84	A	255	ALA	0	0.029	0.010	120.434	0.000	0.000	0.000	0.000	0.000	0.000
85	A	256	GLN	0	0.009	0.001	121.630	0.000	0.000	0.000	0.000	0.000	0.000
86	A	257	MET	0	-0.006	-0.005	120.692	0.000	0.000	0.000	0.000	0.000	0.000
87	A	258	GLN	0	0.016	0.036	124.777	0.000	0.000	0.000	0.000	0.000	0.000
88	A	259	LEU	0	0.023	0.014	125.503	0.000	0.000	0.000	0.000	0.000	0.000
89	A	260	ASP	-1	-0.774	-0.888	127.127	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	261	LYS	1	0.861	0.933	126.678	0.012	0.012	0.000	0.000	0.000	0.000
91	A	262	LEU	0	0.025	0.014	130.012	0.000	0.000	0.000	0.000	0.000	0.000
92	A	263	LYS	1	0.812	0.887	128.618	0.011	0.011	0.000	0.000	0.000	0.000
93	A	264	LYS	1	0.832	0.916	130.263	0.011	0.011	0.000	0.000	0.000	0.000
94	A	265	LYS	1	0.920	0.979	135.455	0.010	0.010	0.000	0.000	0.000	0.000

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