FMO DATABASE

FMODB ID: 8559Y

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:

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803874.998438
FMO2-HF: Nuclear repulsion	760202.736007
FMO2-HF: Total energy	-43672.262431
FMO2-MP2: Total energy	-43801.112699

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.
-3.966	-0.588	1.28	-1.933	-2.728	0.009

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 : 0.022 / q_NPA : -0.007

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	-0.039	0.000	2.968	-1.292	1.348	0.452	-1.322	-1.771	0.010
4	F	37	ILE	0	0.040	0.016	5.343	-1.082	-1.041	-0.001	-0.006	-0.034	0.000
5	F	38	SER	0	-0.025	-0.008	9.198	0.110	0.110	0.000	0.000	0.000	0.000
6	F	39	GLY	0	0.001	-0.006	11.963	-0.075	-0.075	0.000	0.000	0.000	0.000
7	F	40	LYS	1	0.898	0.956	15.718	-0.293	-0.293	0.000	0.000	0.000	0.000
8	F	41	GLY	0	0.127	0.065	19.274	-0.014	-0.014	0.000	0.000	0.000	0.000
9	F	42	PHE	0	-0.037	-0.018	19.626	0.026	0.026	0.000	0.000	0.000	0.000
10	F	43	MET	0	0.018	0.016	17.707	-0.017	-0.017	0.000	0.000	0.000	0.000
11	F	44	PRO	0	-0.036	-0.009	17.235	0.024	0.024	0.000	0.000	0.000	0.000
12	F	45	ILE	0	0.030	0.018	12.049	-0.013	-0.013	0.000	0.000	0.000	0.000
13	F	46	SER	0	-0.046	-0.025	13.886	-0.010	-0.010	0.000	0.000	0.000	0.000
14	F	47	ILE	0	0.001	-0.002	8.685	0.005	0.005	0.000	0.000	0.000	0.000
15	F	48	ILE	0	-0.005	0.000	12.272	-0.022	-0.022	0.000	0.000	0.000	0.000
16	F	49	GLU	-1	-0.807	-0.863	9.844	-0.866	-0.866	0.000	0.000	0.000	0.000
17	F	50	GLY	0	0.033	0.022	12.714	0.060	0.060	0.000	0.000	0.000	0.000
18	F	51	ASP	-1	-0.886	-0.943	14.725	-0.343	-0.343	0.000	0.000	0.000	0.000
19	F	52	GLN	0	-0.002	-0.013	15.569	-0.019	-0.019	0.000	0.000	0.000	0.000
20	F	53	HIS	0	-0.020	-0.003	15.394	0.012	0.012	0.000	0.000	0.000	0.000
21	F	54	ILE	0	0.046	0.022	9.150	-0.074	-0.074	0.000	0.000	0.000	0.000
22	F	55	LYS	1	0.962	0.989	13.417	0.251	0.251	0.000	0.000	0.000	0.000
23	F	56	VAL	0	-0.009	-0.006	11.830	-0.069	-0.069	0.000	0.000	0.000	0.000
24	F	57	ILE	0	-0.015	-0.007	14.593	0.029	0.029	0.000	0.000	0.000	0.000
25	F	58	ALA	0	0.031	0.006	16.352	0.010	0.010	0.000	0.000	0.000	0.000
26	F	59	TRP	0	-0.029	-0.010	18.524	-0.002	-0.002	0.000	0.000	0.000	0.000
27	F	60	LEU	0	0.014	-0.001	20.695	0.019	0.019	0.000	0.000	0.000	0.000
28	F	61	PRO	0	0.033	0.010	23.847	-0.005	-0.005	0.000	0.000	0.000	0.000
29	F	62	GLY	0	0.015	-0.006	27.407	0.008	0.008	0.000	0.000	0.000	0.000
30	F	63	VAL	0	-0.039	0.003	24.806	0.004	0.004	0.000	0.000	0.000	0.000
31	F	64	ASN	0	-0.025	-0.019	28.073	-0.012	-0.012	0.000	0.000	0.000	0.000
32	F	65	LYS	1	0.918	0.953	27.409	0.007	0.007	0.000	0.000	0.000	0.000
33	F	66	GLU	-1	-0.897	-0.968	27.265	0.011	0.011	0.000	0.000	0.000	0.000
34	F	67	ASP	-1	-0.888	-0.908	27.911	0.047	0.047	0.000	0.000	0.000	0.000
35	F	68	ILE	0	-0.041	-0.028	21.971	0.010	0.010	0.000	0.000	0.000	0.000
36	F	69	ILE	0	-0.031	-0.016	21.464	-0.006	-0.006	0.000	0.000	0.000	0.000
37	F	70	LEU	0	-0.015	-0.010	16.832	0.012	0.012	0.000	0.000	0.000	0.000
38	F	71	ASN	0	-0.031	-0.013	16.236	-0.017	-0.017	0.000	0.000	0.000	0.000
39	F	72	ALA	0	0.005	-0.011	13.450	0.014	0.014	0.000	0.000	0.000	0.000
40	F	73	VAL	0	0.025	0.015	12.637	0.006	0.006	0.000	0.000	0.000	0.000
41	F	74	GLY	0	0.048	0.039	11.349	0.027	0.027	0.000	0.000	0.000	0.000
42	F	75	ASP	-1	-0.831	-0.901	6.190	-0.130	-0.130	0.000	0.000	0.000	0.000
43	F	76	THR	0	-0.073	-0.032	7.186	-0.087	-0.087	0.000	0.000	0.000	0.000
44	F	77	LEU	0	0.004	-0.006	9.182	-0.059	-0.059	0.000	0.000	0.000	0.000
45	F	78	GLU	-1	-0.809	-0.868	11.546	0.268	0.268	0.000	0.000	0.000	0.000
46	F	79	ILE	0	0.009	0.001	14.326	-0.045	-0.045	0.000	0.000	0.000	0.000
47	F	80	ARG	1	0.836	0.866	17.142	-0.096	-0.096	0.000	0.000	0.000	0.000
48	F	81	ALA	0	-0.002	0.000	20.141	-0.021	-0.021	0.000	0.000	0.000	0.000
49	F	82	LYS	1	0.911	0.962	23.131	-0.065	-0.065	0.000	0.000	0.000	0.000
50	F	83	ARG	1	0.853	0.907	24.321	-0.096	-0.096	0.000	0.000	0.000	0.000
51	F	84	SER	0	0.012	0.010	29.080	0.004	0.004	0.000	0.000	0.000	0.000
52	F	85	PRO	0	0.005	0.002	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
53	F	86	LEU	0	-0.011	-0.019	33.941	-0.005	-0.005	0.000	0.000	0.000	0.000
54	F	87	MET	0	-0.020	-0.001	36.663	0.001	0.001	0.000	0.000	0.000	0.000
55	F	88	ILE	0	-0.022	-0.001	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
56	F	89	THR	0	-0.045	-0.063	42.955	0.001	0.001	0.000	0.000	0.000	0.000
57	F	90	GLU	-1	-0.937	-0.975	46.466	0.028	0.028	0.000	0.000	0.000	0.000
58	F	91	SER	0	-0.014	0.004	48.409	0.000	0.000	0.000	0.000	0.000	0.000
59	F	92	GLU	-1	-0.842	-0.884	44.906	0.026	0.026	0.000	0.000	0.000	0.000
60	F	93	ARG	1	0.878	0.916	44.293	-0.025	-0.025	0.000	0.000	0.000	0.000
61	F	94	ILE	0	0.033	0.026	37.665	-0.002	-0.002	0.000	0.000	0.000	0.000
62	F	95	ILE	0	-0.046	-0.026	40.827	0.002	0.002	0.000	0.000	0.000	0.000
63	F	96	TYR	0	-0.097	-0.077	35.467	0.001	0.001	0.000	0.000	0.000	0.000
64	F	97	SER	0	0.002	-0.002	33.623	-0.003	-0.003	0.000	0.000	0.000	0.000
65	F	98	GLU	-1	-0.850	-0.890	31.128	0.040	0.040	0.000	0.000	0.000	0.000
66	F	99	ILE	0	-0.059	-0.020	29.894	0.003	0.003	0.000	0.000	0.000	0.000
67	F	100	PRO	0	-0.045	-0.019	25.710	0.002	0.002	0.000	0.000	0.000	0.000
68	F	101	GLU	-1	-0.897	-0.962	28.399	0.068	0.068	0.000	0.000	0.000	0.000
69	F	102	GLU	-1	-0.854	-0.900	24.137	0.122	0.122	0.000	0.000	0.000	0.000
70	F	103	GLU	-1	-0.821	-0.912	27.355	0.070	0.070	0.000	0.000	0.000	0.000
71	F	104	GLU	-1	-0.939	-0.962	23.963	0.101	0.101	0.000	0.000	0.000	0.000
72	F	105	ILE	0	-0.056	-0.021	20.719	0.018	0.018	0.000	0.000	0.000	0.000
73	F	106	TYR	0	0.022	-0.004	16.233	-0.011	-0.011	0.000	0.000	0.000	0.000
74	F	107	ARG	1	0.824	0.908	13.482	-0.211	-0.211	0.000	0.000	0.000	0.000
75	F	108	THR	0	0.034	0.024	10.231	-0.086	-0.086	0.000	0.000	0.000	0.000
76	F	109	ILE	0	-0.004	-0.010	8.310	0.157	0.157	0.000	0.000	0.000	0.000
77	F	110	LYS	1	0.821	0.903	2.417	-0.885	-0.492	0.829	-0.488	-0.734	-0.001
78	F	111	LEU	0	-0.008	-0.004	4.183	-0.804	-0.878	0.001	-0.065	0.137	0.000
79	F	112	PRO	0	-0.003	-0.004	4.084	-0.587	-0.272	0.000	-0.049	-0.267	0.000
80	F	113	ALA	0	-0.018	-0.021	5.015	0.480	0.543	-0.001	-0.003	-0.059	0.000
81	F	114	THR	0	0.021	0.009	8.283	0.018	0.018	0.000	0.000	0.000	0.000
82	F	115	VAL	0	-0.055	-0.035	10.310	-0.021	-0.021	0.000	0.000	0.000	0.000
83	F	116	LYS	1	0.814	0.907	13.289	0.214	0.214	0.000	0.000	0.000	0.000
84	F	117	GLU	-1	-0.812	-0.913	15.131	-0.084	-0.084	0.000	0.000	0.000	0.000
85	F	118	GLU	-1	-0.843	-0.926	17.498	-0.086	-0.086	0.000	0.000	0.000	0.000
86	F	119	ASN	0	-0.110	-0.058	20.004	0.005	0.005	0.000	0.000	0.000	0.000
87	F	120	ALA	0	-0.039	-0.002	17.637	-0.015	-0.015	0.000	0.000	0.000	0.000
88	F	121	SER	0	-0.028	-0.009	19.339	0.017	0.017	0.000	0.000	0.000	0.000
89	F	122	ALA	0	0.001	-0.019	20.073	-0.014	-0.014	0.000	0.000	0.000	0.000
90	F	123	LYS	1	0.807	0.898	21.986	0.060	0.060	0.000	0.000	0.000	0.000
91	F	124	PHE	0	0.035	0.008	23.320	-0.003	-0.003	0.000	0.000	0.000	0.000
92	F	125	GLU	-1	-0.833	-0.895	25.682	-0.045	-0.045	0.000	0.000	0.000	0.000
93	F	126	ASN	0	-0.020	-0.019	27.395	0.002	0.002	0.000	0.000	0.000	0.000
94	F	127	GLY	0	0.059	0.047	27.338	0.001	0.001	0.000	0.000	0.000	0.000
95	F	128	VAL	0	-0.036	-0.017	22.012	0.007	0.007	0.000	0.000	0.000	0.000
96	F	129	LEU	0	0.025	0.026	19.002	-0.005	-0.005	0.000	0.000	0.000	0.000
97	F	130	SER	0	-0.039	-0.044	19.302	-0.016	-0.016	0.000	0.000	0.000	0.000
98	F	131	VAL	0	0.028	0.017	16.281	0.013	0.013	0.000	0.000	0.000	0.000
99	F	132	ILE	0	-0.051	-0.037	17.175	-0.038	-0.038	0.000	0.000	0.000	0.000
100	F	133	LEU	0	0.049	0.027	12.451	0.029	0.029	0.000	0.000	0.000	0.000
101	F	134	PRO	0	0.032	0.016	14.901	-0.060	-0.060	0.000	0.000	0.000	0.000
102	F	135	LYS	1	0.811	0.890	11.629	0.551	0.551	0.000	0.000	0.000	0.000
103	F	136	ALA	0	0.034	0.026	13.872	0.052	0.052	0.000	0.000	0.000	0.000
104	F	137	GLU	-1	-0.802	-0.914	15.228	-0.217	-0.217	0.000	0.000	0.000	0.000
105	F	138	SER	0	-0.055	-0.033	13.791	-0.003	-0.003	0.000	0.000	0.000	0.000
106	F	139	SER	0	-0.024	-0.004	10.428	-0.045	-0.045	0.000	0.000	0.000	0.000
107	F	140	ILE	0	-0.049	0.004	12.330	-0.078	-0.078	0.000	0.000	0.000	0.000
108	F	141	LYS	1	0.869	0.909	8.920	0.885	0.885	0.000	0.000	0.000	0.000
109	F	142	LYS	1	0.906	0.948	15.013	0.270	0.270	0.000	0.000	0.000	0.000
110	F	143	GLY	0	0.026	0.022	18.220	-0.014	-0.014	0.000	0.000	0.000	0.000
111	F	144	ILE	0	0.012	-0.004	18.854	0.012	0.012	0.000	0.000	0.000	0.000
112	F	145	ASN	0	-0.007	0.000	22.416	-0.007	-0.007	0.000	0.000	0.000	0.000
113	F	146	ILE	0	0.042	0.026	23.118	0.005	0.005	0.000	0.000	0.000	0.000
114	F	147	GLH	0	-0.045	-0.016	26.602	0.013	0.013	0.000	0.000	0.000	0.000

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