FMO DATABASE

FMODB ID: 72GLK

Calculation Name: 3ULP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ULP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I415

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	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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-943030.101784
FMO2-HF: Nuclear repulsion	894554.605115
FMO2-HF: Total energy	-48475.496669
FMO2-MP2: Total energy	-48616.920304

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:77:MET)

Summations of interaction energy for fragment #1(A:77:MET)

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.
-1.982	0.792	-0.031	-1.334	-1.409	-0.002

Interaction energy analysis for fragmet #1(A:77:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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	79	GLU	-1	-0.882	-0.919	3.836	-1.067	1.707	-0.031	-1.334	-1.409	-0.002
4	A	80	LYS	1	0.914	0.967	6.231	-0.669	-0.669	0.000	0.000	0.000	0.000
5	A	81	SER	0	0.017	0.008	6.881	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	82	LEU	0	-0.015	-0.024	9.132	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	83	ASN	0	0.002	-0.004	11.368	0.015	0.015	0.000	0.000	0.000	0.000
8	A	84	LYS	1	0.899	0.950	13.284	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	85	ILE	0	-0.004	0.010	17.098	0.006	0.006	0.000	0.000	0.000	0.000
10	A	86	MET	0	0.005	-0.010	19.863	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	87	LEU	0	-0.010	0.001	23.587	0.000	0.000	0.000	0.000	0.000	0.000
12	A	88	ILE	0	0.038	0.008	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	89	GLY	0	0.015	0.016	30.336	0.000	0.000	0.000	0.000	0.000	0.000
14	A	90	ARG	1	0.831	0.902	32.006	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	91	VAL	0	0.024	0.014	31.667	0.001	0.001	0.000	0.000	0.000	0.000
16	A	92	GLY	0	0.040	0.015	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	93	CYS	0	-0.142	-0.060	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	94	GLU	-1	-0.721	-0.873	34.619	0.020	0.020	0.000	0.000	0.000	0.000
19	A	95	PRO	0	-0.038	-0.017	31.031	0.001	0.001	0.000	0.000	0.000	0.000
20	A	96	ASP	-1	-0.835	-0.892	29.102	0.028	0.028	0.000	0.000	0.000	0.000
21	A	97	ILE	0	-0.004	0.001	29.211	0.003	0.003	0.000	0.000	0.000	0.000
22	A	98	LYS	1	0.836	0.901	27.613	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	99	ILE	0	0.011	0.000	28.959	0.000	0.000	0.000	0.000	0.000	0.000
24	A	100	LEU	0	-0.021	-0.001	22.909	0.001	0.001	0.000	0.000	0.000	0.000
25	A	101	ASN	0	-0.020	-0.028	26.340	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	102	GLY	0	0.031	0.016	26.483	0.002	0.002	0.000	0.000	0.000	0.000
27	A	103	GLY	0	-0.006	0.004	28.538	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	104	ASP	-1	-0.937	-0.952	25.058	0.029	0.029	0.000	0.000	0.000	0.000
29	A	105	LYS	1	0.840	0.888	27.108	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	106	VAL	0	-0.024	-0.003	23.255	0.003	0.003	0.000	0.000	0.000	0.000
31	A	107	ALA	0	0.016	0.023	25.613	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	108	THR	0	-0.059	-0.023	24.354	0.004	0.004	0.000	0.000	0.000	0.000
33	A	109	PHE	0	0.053	0.013	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	110	SER	0	0.023	0.004	27.177	0.002	0.002	0.000	0.000	0.000	0.000
35	A	111	LEU	0	0.025	0.007	27.189	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	112	ALA	0	0.013	0.012	28.813	0.002	0.002	0.000	0.000	0.000	0.000
37	A	113	THR	0	-0.028	-0.011	28.243	0.001	0.001	0.000	0.000	0.000	0.000
38	A	114	ASN	0	-0.057	-0.043	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	115	GLU	-1	-0.815	-0.876	29.349	0.039	0.039	0.000	0.000	0.000	0.000
40	A	116	PHE	0	0.003	-0.020	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	117	TRP	0	-0.033	-0.005	33.253	0.002	0.002	0.000	0.000	0.000	0.000
42	A	118	ARG	1	0.938	0.954	36.685	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	119	ASP	-1	-0.832	-0.895	37.806	0.018	0.018	0.000	0.000	0.000	0.000
44	A	120	ARG	1	0.940	0.967	35.770	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	121	ASN	0	-0.010	-0.011	38.015	0.001	0.001	0.000	0.000	0.000	0.000
46	A	122	THR	0	0.020	-0.029	41.200	0.000	0.000	0.000	0.000	0.000	0.000
47	A	123	ASN	0	-0.033	-0.002	42.016	0.001	0.001	0.000	0.000	0.000	0.000
48	A	124	GLU	-1	-0.796	-0.851	41.463	0.014	0.014	0.000	0.000	0.000	0.000
49	A	125	LEU	0	-0.038	-0.022	40.434	0.001	0.001	0.000	0.000	0.000	0.000
50	A	126	LYS	1	0.827	0.894	37.103	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	127	SER	0	0.003	-0.002	35.749	0.001	0.001	0.000	0.000	0.000	0.000
52	A	128	LYS	1	0.846	0.908	27.685	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	129	THR	0	-0.016	-0.019	32.309	0.001	0.001	0.000	0.000	0.000	0.000
54	A	130	ASP	-1	-0.828	-0.886	27.087	0.031	0.031	0.000	0.000	0.000	0.000
55	A	131	TRP	0	0.020	0.012	28.890	0.002	0.002	0.000	0.000	0.000	0.000
56	A	132	HIS	1	0.870	0.930	24.097	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	133	ARG	1	0.890	0.927	22.575	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	134	ILE	0	-0.029	-0.008	22.838	0.005	0.005	0.000	0.000	0.000	0.000
59	A	135	VAL	0	-0.003	-0.008	20.444	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	136	VAL	0	-0.028	-0.008	21.614	0.002	0.002	0.000	0.000	0.000	0.000
61	A	137	TYR	0	0.065	0.012	18.776	0.000	0.000	0.000	0.000	0.000	0.000
62	A	138	ASP	-1	-0.804	-0.895	22.263	0.025	0.025	0.000	0.000	0.000	0.000
63	A	139	GLN	0	0.044	0.004	23.708	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	140	ASN	0	0.033	0.040	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	141	ILE	0	-0.003	-0.002	24.768	0.000	0.000	0.000	0.000	0.000	0.000
66	A	142	VAL	0	-0.020	-0.009	25.937	0.000	0.000	0.000	0.000	0.000	0.000
67	A	143	ASP	-1	-0.775	-0.869	28.651	0.019	0.019	0.000	0.000	0.000	0.000
68	A	144	LEU	0	-0.022	-0.011	31.065	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	145	ILE	0	-0.035	-0.032	28.153	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	146	ASP	-1	-0.858	-0.904	32.284	0.020	0.020	0.000	0.000	0.000	0.000
71	A	147	LYS	1	0.891	0.948	34.152	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	148	TYR	0	-0.010	-0.004	35.951	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	149	LEU	0	-0.086	-0.015	31.187	0.000	0.000	0.000	0.000	0.000	0.000
74	A	150	ARG	1	0.867	0.914	35.233	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	151	LYS	1	0.892	0.936	36.674	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	152	GLY	0	0.000	0.004	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	153	ARG	1	0.869	0.938	36.316	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	154	ARG	1	0.859	0.923	34.696	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	155	VAL	0	-0.019	-0.016	30.551	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	156	TYR	0	-0.036	-0.024	26.266	0.002	0.002	0.000	0.000	0.000	0.000
81	A	157	VAL	0	0.008	-0.006	24.446	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	158	GLN	0	0.016	0.011	21.018	0.007	0.007	0.000	0.000	0.000	0.000
83	A	159	GLY	0	0.032	0.011	19.883	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	160	SER	0	-0.027	-0.002	14.265	0.001	0.001	0.000	0.000	0.000	0.000
85	A	161	LEU	0	0.000	0.002	15.470	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	162	HIS	0	0.002	0.006	11.007	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	163	THR	0	0.015	0.003	12.371	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	164	ARG	1	0.915	0.946	12.566	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	165	LYS	1	0.946	0.961	10.547	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	166	TRP	0	-0.055	-0.028	15.128	0.018	0.018	0.000	0.000	0.000	0.000
91	A	167	HIS	0	0.056	0.039	16.149	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	168	THR	0	0.014	0.007	20.742	0.008	0.008	0.000	0.000	0.000	0.000
93	A	169	ASN	0	0.018	0.011	23.541	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	170	ASP	-1	-0.784	-0.887	23.801	0.002	0.002	0.000	0.000	0.000	0.000
95	A	171	MET	0	0.040	0.043	25.802	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	172	ASN	0	0.010	0.001	25.885	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	173	SER	0	-0.062	-0.045	20.522	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	174	GLN	0	-0.027	-0.022	21.755	0.001	0.001	0.000	0.000	0.000	0.000
99	A	175	PRO	0	0.021	0.014	16.781	0.006	0.006	0.000	0.000	0.000	0.000
100	A	176	LYS	1	0.845	0.926	18.747	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	177	GLN	0	-0.006	-0.022	13.544	0.006	0.006	0.000	0.000	0.000	0.000
102	A	178	ILE	0	-0.044	-0.003	17.305	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	179	THR	0	-0.020	-0.031	16.902	0.008	0.008	0.000	0.000	0.000	0.000
104	A	180	GLU	-1	-0.793	-0.861	17.910	0.061	0.061	0.000	0.000	0.000	0.000
105	A	181	ILE	0	0.006	0.003	17.934	0.007	0.007	0.000	0.000	0.000	0.000
106	A	182	ILE	0	-0.005	-0.002	15.755	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	183	LEU	0	0.013	0.001	18.526	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	184	SER	0	0.024	0.001	16.683	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	185	TYR	0	0.046	-0.020	18.995	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	186	ASN	0	-0.056	-0.013	19.932	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	187	LYS	1	0.920	0.968	13.706	0.014	0.014	0.000	0.000	0.000	0.000
112	A	188	GLY	0	-0.006	-0.002	19.807	0.006	0.006	0.000	0.000	0.000	0.000
113	A	189	ASP	-1	-0.850	-0.919	21.908	0.035	0.035	0.000	0.000	0.000	0.000
114	A	190	LEU	0	-0.021	-0.016	25.472	0.002	0.002	0.000	0.000	0.000	0.000
115	A	191	ILE	0	0.017	0.024	28.654	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	192	PHE	0	0.015	-0.001	32.046	0.001	0.001	0.000	0.000	0.000	0.000
117	A	193	LEU	0	0.013	0.017	33.313	0.000	0.000	0.000	0.000	0.000	0.000
118	A	194	ASP	-1	-0.786	-0.865	36.935	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:77:MET)