FMO DATABASE

FMODB ID: G6651

Calculation Name: 4I88-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I88

Chain ID: F

ChEMBL ID:

UniProt ID: Q57733

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-802876.042776
FMO2-HF: Nuclear repulsion	759204.354989
FMO2-HF: Total energy	-43671.687787
FMO2-MP2: Total energy	-43800.581952

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(F:34:GLY)

Summations of interaction energy for fragment #1(F:34: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.
-0.941	1.578	2.967	-2.628	-2.857	-0.002

Interaction energy analysis for fragmet #1(F:34:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.020

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	F	36	GLN	0	-0.025	0.007	3.466	0.889	3.409	0.113	-1.149	-1.484	0.000
4	F	37	ILE	0	0.041	0.022	5.693	-0.447	-0.447	0.000	0.000	0.000	0.000
5	F	38	SER	0	-0.001	-0.008	9.256	0.161	0.161	0.000	0.000	0.000	0.000
6	F	39	GLY	0	0.003	0.004	11.918	-0.034	-0.034	0.000	0.000	0.000	0.000
7	F	40	LYS	1	0.927	0.979	15.375	-0.290	-0.290	0.000	0.000	0.000	0.000
8	F	41	GLY	0	0.142	0.081	19.023	-0.016	-0.016	0.000	0.000	0.000	0.000
9	F	42	PHE	0	-0.031	-0.007	19.142	0.021	0.021	0.000	0.000	0.000	0.000
10	F	43	MET	0	0.028	0.007	17.620	-0.010	-0.010	0.000	0.000	0.000	0.000
11	F	44	PRO	0	-0.048	-0.010	16.977	0.014	0.014	0.000	0.000	0.000	0.000
12	F	45	ILE	0	0.035	0.018	11.752	-0.013	-0.013	0.000	0.000	0.000	0.000
13	F	46	SER	0	-0.048	-0.022	14.356	-0.014	-0.014	0.000	0.000	0.000	0.000
14	F	47	ILE	0	-0.002	-0.008	8.917	0.014	0.014	0.000	0.000	0.000	0.000
15	F	48	ILE	0	-0.006	-0.003	12.685	-0.041	-0.041	0.000	0.000	0.000	0.000
16	F	49	GLU	-1	-0.814	-0.888	9.916	-0.847	-0.847	0.000	0.000	0.000	0.000
17	F	50	GLY	0	0.023	0.023	13.215	0.042	0.042	0.000	0.000	0.000	0.000
18	F	51	ASP	-1	-0.906	-0.959	14.509	-0.334	-0.334	0.000	0.000	0.000	0.000
19	F	52	GLN	0	0.003	-0.024	15.453	-0.019	-0.019	0.000	0.000	0.000	0.000
20	F	53	HIS	0	-0.018	0.000	15.305	0.019	0.019	0.000	0.000	0.000	0.000
21	F	54	ILE	0	0.037	0.018	9.294	-0.060	-0.060	0.000	0.000	0.000	0.000
22	F	55	LYS	1	0.973	0.994	13.537	0.213	0.213	0.000	0.000	0.000	0.000
23	F	56	VAL	0	-0.002	0.006	11.852	-0.051	-0.051	0.000	0.000	0.000	0.000
24	F	57	ILE	0	-0.036	-0.024	14.575	0.029	0.029	0.000	0.000	0.000	0.000
25	F	58	ALA	0	0.041	0.016	16.453	0.006	0.006	0.000	0.000	0.000	0.000
26	F	59	TRP	0	-0.014	-0.004	18.465	-0.001	-0.001	0.000	0.000	0.000	0.000
27	F	60	LEU	0	0.004	-0.004	20.558	0.017	0.017	0.000	0.000	0.000	0.000
28	F	61	PRO	0	0.042	0.018	23.575	-0.004	-0.004	0.000	0.000	0.000	0.000
29	F	62	GLY	0	0.003	-0.009	27.104	0.007	0.007	0.000	0.000	0.000	0.000
30	F	63	VAL	0	-0.020	0.005	24.669	0.004	0.004	0.000	0.000	0.000	0.000
31	F	64	ASN	0	-0.012	-0.010	27.909	-0.011	-0.011	0.000	0.000	0.000	0.000
32	F	65	LYS	1	0.951	0.977	26.890	0.001	0.001	0.000	0.000	0.000	0.000
33	F	66	GLU	-1	-0.921	-0.975	26.948	0.025	0.025	0.000	0.000	0.000	0.000
34	F	67	ASP	-1	-0.902	-0.933	27.576	0.053	0.053	0.000	0.000	0.000	0.000
35	F	68	ILE	0	-0.067	-0.035	21.681	0.010	0.010	0.000	0.000	0.000	0.000
36	F	69	ILE	0	-0.030	-0.017	20.696	-0.006	-0.006	0.000	0.000	0.000	0.000
37	F	70	LEU	0	-0.008	-0.008	16.759	0.011	0.011	0.000	0.000	0.000	0.000
38	F	71	ASN	0	-0.053	-0.028	16.176	-0.021	-0.021	0.000	0.000	0.000	0.000
39	F	72	ALA	0	0.026	-0.001	13.243	0.018	0.018	0.000	0.000	0.000	0.000
40	F	73	VAL	0	0.025	0.010	12.615	-0.010	-0.010	0.000	0.000	0.000	0.000
41	F	74	GLY	0	0.037	0.029	11.206	0.045	0.045	0.000	0.000	0.000	0.000
42	F	75	ASP	-1	-0.806	-0.883	5.956	0.424	0.424	0.000	0.000	0.000	0.000
43	F	76	THR	0	-0.078	-0.018	6.946	-0.025	-0.025	0.000	0.000	0.000	0.000
44	F	77	LEU	0	0.006	-0.001	8.918	-0.055	-0.055	0.000	0.000	0.000	0.000
45	F	78	GLU	-1	-0.820	-0.873	11.428	0.265	0.265	0.000	0.000	0.000	0.000
46	F	79	ILE	0	0.000	-0.011	14.128	-0.043	-0.043	0.000	0.000	0.000	0.000
47	F	80	ARG	1	0.838	0.872	16.893	-0.119	-0.119	0.000	0.000	0.000	0.000
48	F	81	ALA	0	0.016	0.008	19.981	-0.019	-0.019	0.000	0.000	0.000	0.000
49	F	82	LYS	1	0.955	0.992	22.999	-0.072	-0.072	0.000	0.000	0.000	0.000
50	F	83	ARG	1	0.847	0.924	23.904	-0.094	-0.094	0.000	0.000	0.000	0.000
51	F	84	SER	0	-0.005	0.002	28.531	0.004	0.004	0.000	0.000	0.000	0.000
52	F	85	PRO	0	0.022	0.011	32.079	-0.003	-0.003	0.000	0.000	0.000	0.000
53	F	86	LEU	0	-0.013	-0.014	33.684	-0.004	-0.004	0.000	0.000	0.000	0.000
54	F	87	MET	0	-0.015	-0.003	36.231	0.002	0.002	0.000	0.000	0.000	0.000
55	F	88	ILE	0	-0.033	-0.006	39.409	-0.003	-0.003	0.000	0.000	0.000	0.000
56	F	89	THR	0	-0.045	-0.063	42.474	0.000	0.000	0.000	0.000	0.000	0.000
57	F	90	GLU	-1	-0.919	-0.966	46.061	0.029	0.029	0.000	0.000	0.000	0.000
58	F	91	SER	0	-0.022	-0.003	47.975	0.000	0.000	0.000	0.000	0.000	0.000
59	F	92	GLU	-1	-0.855	-0.892	44.950	0.026	0.026	0.000	0.000	0.000	0.000
60	F	93	ARG	1	0.882	0.929	44.362	-0.025	-0.025	0.000	0.000	0.000	0.000
61	F	94	ILE	0	0.030	0.012	37.596	-0.002	-0.002	0.000	0.000	0.000	0.000
62	F	95	ILE	0	-0.038	-0.016	41.456	0.001	0.001	0.000	0.000	0.000	0.000
63	F	96	TYR	0	-0.087	-0.078	36.075	0.000	0.000	0.000	0.000	0.000	0.000
64	F	97	SER	0	-0.003	-0.006	34.176	-0.002	-0.002	0.000	0.000	0.000	0.000
65	F	98	GLU	-1	-0.863	-0.890	31.414	0.038	0.038	0.000	0.000	0.000	0.000
66	F	99	ILE	0	-0.065	-0.025	30.050	0.003	0.003	0.000	0.000	0.000	0.000
67	F	100	PRO	0	-0.028	-0.018	25.909	0.001	0.001	0.000	0.000	0.000	0.000
68	F	101	GLU	-1	-0.914	-0.962	28.588	0.067	0.067	0.000	0.000	0.000	0.000
69	F	102	GLU	-1	-0.894	-0.928	23.949	0.116	0.116	0.000	0.000	0.000	0.000
70	F	103	GLU	-1	-0.832	-0.936	27.245	0.072	0.072	0.000	0.000	0.000	0.000
71	F	104	GLU	-1	-0.961	-0.971	23.330	0.109	0.109	0.000	0.000	0.000	0.000
72	F	105	ILE	0	-0.039	-0.026	20.238	0.013	0.013	0.000	0.000	0.000	0.000
73	F	106	TYR	0	0.014	-0.013	15.714	-0.007	-0.007	0.000	0.000	0.000	0.000
74	F	107	ARG	1	0.821	0.906	13.281	-0.192	-0.192	0.000	0.000	0.000	0.000
75	F	108	THR	0	0.018	0.011	9.878	-0.067	-0.067	0.000	0.000	0.000	0.000
76	F	109	ILE	0	0.000	-0.009	8.064	0.143	0.143	0.000	0.000	0.000	0.000
77	F	110	LYS	1	0.810	0.907	2.108	-1.475	-1.725	2.857	-1.418	-1.188	-0.002
78	F	111	LEU	0	-0.008	-0.016	4.353	-0.693	-0.744	-0.001	-0.032	0.084	0.000
79	F	112	PRO	0	-0.006	-0.013	4.170	-0.254	0.001	-0.001	-0.028	-0.226	0.000
80	F	113	ALA	0	-0.003	-0.008	5.206	0.230	0.275	-0.001	-0.001	-0.043	0.000
81	F	114	THR	0	-0.004	0.001	8.130	0.065	0.065	0.000	0.000	0.000	0.000
82	F	115	VAL	0	-0.049	-0.036	10.341	-0.048	-0.048	0.000	0.000	0.000	0.000
83	F	116	LYS	1	0.796	0.906	13.167	0.169	0.169	0.000	0.000	0.000	0.000
84	F	117	GLU	-1	-0.814	-0.909	15.181	-0.019	-0.019	0.000	0.000	0.000	0.000
85	F	118	GLU	-1	-0.809	-0.911	17.308	-0.056	-0.056	0.000	0.000	0.000	0.000
86	F	119	ASN	0	-0.127	-0.061	19.995	0.000	0.000	0.000	0.000	0.000	0.000
87	F	120	ALA	0	-0.053	-0.018	17.503	-0.012	-0.012	0.000	0.000	0.000	0.000
88	F	121	SER	0	-0.021	0.003	19.436	0.013	0.013	0.000	0.000	0.000	0.000
89	F	122	ALA	0	0.014	-0.025	20.210	-0.008	-0.008	0.000	0.000	0.000	0.000
90	F	123	LYS	1	0.805	0.902	22.127	0.047	0.047	0.000	0.000	0.000	0.000
91	F	124	PHE	0	0.020	-0.010	23.370	-0.001	-0.001	0.000	0.000	0.000	0.000
92	F	125	GLU	-1	-0.831	-0.884	25.627	-0.032	-0.032	0.000	0.000	0.000	0.000
93	F	126	ASN	0	-0.004	-0.006	27.336	0.001	0.001	0.000	0.000	0.000	0.000
94	F	127	GLY	0	0.034	0.023	26.907	0.000	0.000	0.000	0.000	0.000	0.000
95	F	128	VAL	0	-0.016	-0.006	21.898	0.006	0.006	0.000	0.000	0.000	0.000
96	F	129	LEU	0	0.013	0.028	18.817	-0.006	-0.006	0.000	0.000	0.000	0.000
97	F	130	SER	0	-0.039	-0.042	19.248	-0.016	-0.016	0.000	0.000	0.000	0.000
98	F	131	VAL	0	0.028	0.017	16.212	0.007	0.007	0.000	0.000	0.000	0.000
99	F	132	ILE	0	-0.057	-0.033	16.804	-0.034	-0.034	0.000	0.000	0.000	0.000
100	F	133	LEU	0	0.045	0.024	12.406	0.025	0.025	0.000	0.000	0.000	0.000
101	F	134	PRO	0	0.036	0.017	15.038	-0.050	-0.050	0.000	0.000	0.000	0.000
102	F	135	LYS	1	0.829	0.918	11.466	0.504	0.504	0.000	0.000	0.000	0.000
103	F	136	ALA	0	0.026	0.009	13.840	0.035	0.035	0.000	0.000	0.000	0.000
104	F	137	GLU	-1	-0.784	-0.896	14.931	-0.188	-0.188	0.000	0.000	0.000	0.000
105	F	138	SER	0	-0.064	-0.034	13.440	-0.010	-0.010	0.000	0.000	0.000	0.000
106	F	139	SER	0	-0.020	-0.007	10.109	-0.046	-0.046	0.000	0.000	0.000	0.000
107	F	140	ILE	0	-0.045	-0.003	12.232	-0.072	-0.072	0.000	0.000	0.000	0.000
108	F	141	LYS	1	0.881	0.927	9.548	0.782	0.782	0.000	0.000	0.000	0.000
109	F	142	LYS	1	0.914	0.954	15.402	0.242	0.242	0.000	0.000	0.000	0.000
110	F	143	GLY	0	0.027	0.017	18.831	-0.013	-0.013	0.000	0.000	0.000	0.000
111	F	144	ILE	0	0.015	0.006	18.938	0.010	0.010	0.000	0.000	0.000	0.000
112	F	145	ASN	0	-0.026	-0.010	22.469	-0.005	-0.005	0.000	0.000	0.000	0.000
113	F	146	ILE	0	0.014	0.004	23.946	0.001	0.001	0.000	0.000	0.000	0.000
114	F	147	GLH	0	0.005	0.012	27.127	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:34:GLY)