FMO DATABASE

FMODB ID: LNN69

Calculation Name: 5FM5-O-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FM5

Chain ID: O

ChEMBL ID:

UniProt ID: P52179

Base Structure: X-ray

Registration Date: 2023-09-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-708024.155765
FMO2-HF: Nuclear repulsion	668430.449552
FMO2-HF: Total energy	-39593.706212
FMO2-MP2: Total energy	-39706.850681

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(O:243:PRO)

Summations of interaction energy for fragment #1(O:243:PRO)

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.
-3.609	0.75	0.709	-2.239	-2.827	-0.009

Interaction energy analysis for fragmet #1(O:243:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	O	245	GLY	0	0.055	0.035	3.712	-1.685	0.689	-0.015	-1.197	-1.162	0.002
4	O	246	SER	0	-0.061	-0.035	5.513	0.233	0.233	0.000	0.000	0.000	0.000
5	O	247	GLY	0	0.016	-0.006	8.517	-0.093	-0.093	0.000	0.000	0.000	0.000
6	O	248	ILE	0	-0.044	-0.003	8.465	0.004	0.004	0.000	0.000	0.000	0.000
7	O	249	LEU	0	0.031	0.017	7.326	-0.006	-0.006	0.000	0.000	0.000	0.000
8	O	250	MET	0	0.001	0.001	10.700	0.109	0.109	0.000	0.000	0.000	0.000
9	O	251	ALA	0	0.043	0.018	12.676	-0.050	-0.050	0.000	0.000	0.000	0.000
10	O	252	PRO	0	0.006	0.009	14.203	0.043	0.043	0.000	0.000	0.000	0.000
11	O	253	LYS	1	0.930	0.974	14.529	-0.056	-0.056	0.000	0.000	0.000	0.000
12	O	254	THR	0	0.033	0.021	17.094	-0.027	-0.027	0.000	0.000	0.000	0.000
13	O	255	PHE	0	-0.026	-0.016	17.180	0.021	0.021	0.000	0.000	0.000	0.000
14	O	256	TRP	0	0.041	0.019	22.546	-0.015	-0.015	0.000	0.000	0.000	0.000
15	O	257	VAL	0	-0.013	0.000	26.194	0.011	0.011	0.000	0.000	0.000	0.000
16	O	258	ASN	0	0.014	0.002	27.879	-0.006	-0.006	0.000	0.000	0.000	0.000
17	O	259	GLU	-1	-0.770	-0.885	31.567	-0.036	-0.036	0.000	0.000	0.000	0.000
18	O	260	GLY	0	-0.009	-0.003	33.217	0.005	0.005	0.000	0.000	0.000	0.000
19	O	261	LYS	1	0.880	0.945	31.037	0.005	0.005	0.000	0.000	0.000	0.000
20	O	262	HIS	0	0.034	0.029	28.187	-0.010	-0.010	0.000	0.000	0.000	0.000
21	O	263	ALA	0	0.032	0.022	23.930	0.007	0.007	0.000	0.000	0.000	0.000
22	O	264	LYS	1	0.759	0.860	20.388	-0.076	-0.076	0.000	0.000	0.000	0.000
23	O	265	PHE	0	0.020	0.027	17.113	0.013	0.013	0.000	0.000	0.000	0.000
24	O	266	ARG	1	0.869	0.912	15.793	-0.204	-0.204	0.000	0.000	0.000	0.000
25	O	267	CYS	0	-0.023	-0.005	10.392	0.040	0.040	0.000	0.000	0.000	0.000
26	O	268	TYR	0	0.008	0.002	10.454	-0.034	-0.034	0.000	0.000	0.000	0.000
27	O	269	VAL	0	0.002	0.005	7.096	0.073	0.073	0.000	0.000	0.000	0.000
28	O	270	MET	0	-0.020	-0.015	6.720	0.095	0.095	0.000	0.000	0.000	0.000
29	O	271	GLY	0	0.030	0.013	6.197	-0.063	-0.063	0.000	0.000	0.000	0.000
30	O	272	LYS	1	0.942	0.978	7.989	-0.230	-0.230	0.000	0.000	0.000	0.000
31	O	273	PRO	0	0.052	0.012	9.644	-0.053	-0.053	0.000	0.000	0.000	0.000
32	O	274	GLU	-1	-0.774	-0.859	10.970	0.008	0.008	0.000	0.000	0.000	0.000
33	O	275	PRO	0	-0.080	-0.024	8.586	-0.048	-0.048	0.000	0.000	0.000	0.000
34	O	276	GLU	-1	-0.894	-0.931	10.836	-0.194	-0.194	0.000	0.000	0.000	0.000
35	O	277	ILE	0	-0.069	-0.053	10.599	-0.091	-0.091	0.000	0.000	0.000	0.000
36	O	278	GLU	-1	-0.849	-0.899	12.871	-0.343	-0.343	0.000	0.000	0.000	0.000
37	O	279	TRP	0	0.001	-0.026	13.735	-0.033	-0.033	0.000	0.000	0.000	0.000
38	O	280	HIS	0	-0.032	-0.028	14.937	0.029	0.029	0.000	0.000	0.000	0.000
39	O	281	TRP	0	-0.034	-0.032	17.648	0.008	0.008	0.000	0.000	0.000	0.000
40	O	282	GLU	-1	-0.820	-0.893	20.314	-0.161	-0.161	0.000	0.000	0.000	0.000
41	O	283	GLY	0	0.006	0.012	19.482	0.007	0.007	0.000	0.000	0.000	0.000
42	O	284	ARG	1	0.868	0.937	20.517	0.176	0.176	0.000	0.000	0.000	0.000
43	O	285	PRO	0	0.084	0.049	19.205	-0.005	-0.005	0.000	0.000	0.000	0.000
44	O	286	LEU	0	-0.044	-0.029	19.069	0.028	0.028	0.000	0.000	0.000	0.000
45	O	287	LEU	0	0.033	0.008	21.110	-0.007	-0.007	0.000	0.000	0.000	0.000
46	O	288	PRO	0	0.005	-0.004	23.247	0.009	0.009	0.000	0.000	0.000	0.000
47	O	289	ASP	-1	-0.839	-0.893	25.502	-0.087	-0.087	0.000	0.000	0.000	0.000
48	O	290	ARG	1	0.944	0.945	28.265	0.041	0.041	0.000	0.000	0.000	0.000
49	O	291	ARG	1	0.758	0.855	28.984	0.061	0.061	0.000	0.000	0.000	0.000
50	O	292	ARG	1	0.822	0.904	24.073	0.100	0.100	0.000	0.000	0.000	0.000
51	O	293	LEU	0	0.031	0.029	24.813	-0.004	-0.004	0.000	0.000	0.000	0.000
52	O	294	MET	0	0.006	-0.004	19.748	-0.007	-0.007	0.000	0.000	0.000	0.000
53	O	295	TYR	0	-0.065	-0.038	20.034	-0.001	-0.001	0.000	0.000	0.000	0.000
54	O	296	ARG	1	0.837	0.902	13.840	-0.066	-0.066	0.000	0.000	0.000	0.000
55	O	297	ASP	-1	-0.746	-0.837	18.501	0.083	0.083	0.000	0.000	0.000	0.000
56	O	298	ARG	1	0.973	0.978	19.715	-0.058	-0.058	0.000	0.000	0.000	0.000
57	O	299	ASP	-1	-0.890	-0.936	19.823	0.150	0.150	0.000	0.000	0.000	0.000
58	O	300	GLY	0	0.017	0.011	16.329	0.043	0.043	0.000	0.000	0.000	0.000
59	O	301	GLY	0	-0.002	-0.002	13.481	0.006	0.006	0.000	0.000	0.000	0.000
60	O	302	PHE	0	0.028	0.005	11.901	-0.022	-0.022	0.000	0.000	0.000	0.000
61	O	303	VAL	0	-0.043	-0.025	15.406	0.018	0.018	0.000	0.000	0.000	0.000
62	O	304	LEU	0	0.032	0.037	18.020	-0.018	-0.018	0.000	0.000	0.000	0.000
63	O	305	LYS	1	0.935	0.958	19.683	0.008	0.008	0.000	0.000	0.000	0.000
64	O	306	VAL	0	0.029	0.023	23.055	-0.006	-0.006	0.000	0.000	0.000	0.000
65	O	307	LEU	0	0.027	-0.001	25.635	0.011	0.011	0.000	0.000	0.000	0.000
66	O	308	TYR	0	0.003	-0.011	29.328	-0.006	-0.006	0.000	0.000	0.000	0.000
67	O	309	CYS	0	-0.059	-0.013	27.799	-0.006	-0.006	0.000	0.000	0.000	0.000
68	O	310	GLN	0	0.011	-0.004	29.997	0.004	0.004	0.000	0.000	0.000	0.000
69	O	311	ALA	0	0.088	0.037	30.248	-0.006	-0.006	0.000	0.000	0.000	0.000
70	O	312	LYS	1	0.909	0.945	30.230	0.052	0.052	0.000	0.000	0.000	0.000
71	O	313	ASP	-1	-0.758	-0.854	26.562	-0.077	-0.077	0.000	0.000	0.000	0.000
72	O	314	ARG	1	0.883	0.944	25.430	0.111	0.111	0.000	0.000	0.000	0.000
73	O	315	GLY	0	0.010	0.012	23.485	-0.007	-0.007	0.000	0.000	0.000	0.000
74	O	316	LEU	0	-0.022	-0.005	16.492	0.015	0.015	0.000	0.000	0.000	0.000
75	O	317	TYR	0	-0.037	-0.044	17.788	-0.009	-0.009	0.000	0.000	0.000	0.000
76	O	318	VAL	0	-0.019	-0.022	12.075	-0.009	-0.009	0.000	0.000	0.000	0.000
77	O	319	CYS	0	-0.032	0.004	11.099	0.041	0.041	0.000	0.000	0.000	0.000
78	O	320	ALA	0	0.028	0.000	9.596	-0.127	-0.127	0.000	0.000	0.000	0.000
79	O	321	ALA	0	0.029	0.011	6.999	0.158	0.158	0.000	0.000	0.000	0.000
80	O	322	ARG	1	0.938	0.954	7.595	0.438	0.438	0.000	0.000	0.000	0.000
81	O	323	ASN	0	0.004	0.001	8.207	0.020	0.020	0.000	0.000	0.000	0.000
82	O	324	SER	0	0.021	-0.004	10.822	-0.058	-0.058	0.000	0.000	0.000	0.000
83	O	325	ALA	0	-0.027	-0.004	8.116	0.031	0.031	0.000	0.000	0.000	0.000
84	O	326	GLY	0	0.011	0.007	5.820	-0.150	-0.150	0.000	0.000	0.000	0.000
85	O	327	GLN	0	0.011	0.008	5.814	0.419	0.419	0.000	0.000	0.000	0.000
86	O	328	THR	0	-0.016	0.008	2.584	-2.700	-0.808	0.725	-1.035	-1.581	-0.011
87	O	329	LEU	0	0.021	0.018	5.021	0.545	0.638	-0.001	-0.007	-0.084	0.000
88	O	330	SER	0	-0.014	-0.026	7.050	0.015	0.015	0.000	0.000	0.000	0.000
89	O	331	ALA	0	-0.028	0.004	9.575	0.048	0.048	0.000	0.000	0.000	0.000
90	O	332	VAL	0	-0.020	-0.011	13.141	0.057	0.057	0.000	0.000	0.000	0.000
91	O	333	GLN	0	-0.002	0.005	16.204	-0.034	-0.034	0.000	0.000	0.000	0.000
92	O	334	LEU	0	-0.033	-0.001	19.909	0.026	0.026	0.000	0.000	0.000	0.000
93	O	335	HIS	0	0.006	-0.008	22.669	-0.020	-0.020	0.000	0.000	0.000	0.000
94	O	336	VAL	0	0.006	-0.009	25.964	0.008	0.008	0.000	0.000	0.000	0.000
95	O	337	LYS	1	0.892	0.942	29.228	-0.004	-0.004	0.000	0.000	0.000	0.000
96	O	338	GLU	-1	-0.883	-0.943	32.231	-0.037	-0.037	0.000	0.000	0.000	0.000
97	O	339	PRO	0	-0.030	-0.003	35.458	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:243:PRO)