FMO DATABASE

FMODB ID: G5Q31

Calculation Name: 4IXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CQ17

Base Structure: X-ray

Registration Date: 2023-09-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-871297.803183
FMO2-HF: Nuclear repulsion	828950.316133
FMO2-HF: Total energy	-42347.48705
FMO2-MP2: Total energy	-42473.156242

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:128:MET)

Summations of interaction energy for fragment #1(A:128: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.
-9.503	-1.765	5.319	-4.677	-8.382	-0.029

Interaction energy analysis for fragmet #1(A:128:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / 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

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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	130	GLN	0	-0.066	-0.065	2.518	-2.789	1.264	0.238	-2.047	-2.244	0.001
4	A	131	LEU	0	-0.011	-0.001	2.440	-6.673	-4.726	4.254	-2.029	-4.173	-0.028
5	A	132	GLU	-1	-0.896	-0.932	4.757	-1.637	-1.500	-0.001	-0.012	-0.124	0.000
6	A	133	PHE	0	0.033	0.004	6.800	0.038	0.038	0.000	0.000	0.000	0.000
7	A	134	ASP	-1	-0.787	-0.876	10.242	-0.554	-0.554	0.000	0.000	0.000	0.000
8	A	135	GLY	0	0.056	0.031	12.409	0.109	0.109	0.000	0.000	0.000	0.000
9	A	136	LEU	0	-0.053	-0.006	11.326	0.021	0.021	0.000	0.000	0.000	0.000
10	A	137	VAL	0	-0.029	-0.012	7.601	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	138	LEU	0	-0.010	0.001	6.940	0.286	0.286	0.000	0.000	0.000	0.000
12	A	139	LYS	1	0.988	0.973	6.474	0.522	0.522	0.000	0.000	0.000	0.000
13	A	140	ASN	0	0.013	0.012	3.978	1.371	1.722	-0.001	-0.113	-0.236	0.000
14	A	141	LEU	0	-0.045	-0.020	7.248	0.295	0.295	0.000	0.000	0.000	0.000
15	A	142	SER	0	-0.024	-0.024	9.277	0.163	0.163	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.830	0.921	8.463	1.718	1.718	0.000	0.000	0.000	0.000
17	A	144	THR	0	-0.039	-0.007	11.526	0.090	0.090	0.000	0.000	0.000	0.000
18	A	145	LEU	0	0.029	0.005	11.034	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	146	THR	0	-0.022	0.006	12.108	0.141	0.141	0.000	0.000	0.000	0.000
20	A	147	ILE	0	0.042	0.014	13.358	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	148	ASN	0	-0.007	-0.015	15.391	0.036	0.036	0.000	0.000	0.000	0.000
22	A	149	ASN	0	-0.049	-0.032	14.302	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	150	ILE	0	0.032	0.035	15.635	0.033	0.033	0.000	0.000	0.000	0.000
24	A	151	GLU	-1	-0.895	-0.933	15.058	-0.816	-0.816	0.000	0.000	0.000	0.000
25	A	152	ILE	0	-0.007	-0.008	16.893	0.074	0.074	0.000	0.000	0.000	0.000
26	A	153	PRO	0	-0.018	-0.011	17.613	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	154	MET	0	0.002	0.011	15.219	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	155	ARG	1	0.775	0.880	18.036	0.406	0.406	0.000	0.000	0.000	0.000
29	A	156	ILE	0	0.089	0.040	14.095	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	157	LYS	1	0.832	0.913	14.524	0.425	0.425	0.000	0.000	0.000	0.000
31	A	158	GLU	-1	-0.788	-0.867	15.656	-0.473	-0.473	0.000	0.000	0.000	0.000
32	A	159	PHE	0	0.073	0.035	8.018	0.013	0.013	0.000	0.000	0.000	0.000
33	A	160	GLU	-1	-0.854	-0.947	10.585	-0.950	-0.950	0.000	0.000	0.000	0.000
34	A	161	LEU	0	-0.016	0.002	10.961	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	162	LEU	0	0.013	-0.003	11.251	0.030	0.030	0.000	0.000	0.000	0.000
36	A	163	TRP	0	0.010	0.010	2.336	-0.966	0.220	0.830	-0.473	-1.544	-0.002
37	A	164	TYR	0	-0.055	-0.054	7.352	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	165	LEU	0	-0.025	-0.015	9.426	0.183	0.183	0.000	0.000	0.000	0.000
39	A	166	ALA	0	0.010	0.001	8.276	0.101	0.101	0.000	0.000	0.000	0.000
40	A	167	SER	0	-0.078	-0.054	4.893	-0.543	-0.479	-0.001	-0.003	-0.061	0.000
41	A	168	ARG	1	0.837	0.934	6.202	0.606	0.606	0.000	0.000	0.000	0.000
42	A	169	GLU	-1	-0.820	-0.885	9.060	-0.732	-0.732	0.000	0.000	0.000	0.000
43	A	170	GLY	0	-0.033	-0.011	10.942	0.127	0.127	0.000	0.000	0.000	0.000
44	A	171	GLU	-1	-0.928	-0.978	11.680	0.196	0.196	0.000	0.000	0.000	0.000
45	A	172	VAL	0	-0.058	-0.042	15.201	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	173	ILE	0	0.018	0.026	13.210	0.035	0.035	0.000	0.000	0.000	0.000
47	A	174	SER	0	0.062	0.026	16.667	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	175	LYS	1	0.882	0.919	18.962	0.173	0.173	0.000	0.000	0.000	0.000
49	A	176	SER	0	0.003	-0.006	20.743	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	177	GLU	-1	-0.798	-0.867	14.523	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.012	0.000	14.707	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	179	LEU	0	-0.041	-0.022	17.141	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	180	GLU	-1	-0.843	-0.905	18.106	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	181	LYS	1	0.788	0.877	13.184	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.036	-0.008	12.884	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	183	TRP	0	-0.026	-0.025	14.960	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	184	GLY	0	0.030	0.040	17.157	0.028	0.028	0.000	0.000	0.000	0.000
58	A	185	TYR	0	-0.044	-0.021	14.489	0.050	0.050	0.000	0.000	0.000	0.000
59	A	186	ASP	-1	-0.913	-0.944	17.729	-0.368	-0.368	0.000	0.000	0.000	0.000
60	A	187	TYR	0	0.031	-0.004	20.948	0.004	0.004	0.000	0.000	0.000	0.000
61	A	188	TYR	0	-0.031	-0.018	22.262	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	189	GLU	-1	-0.932	-0.957	26.049	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	190	ASP	-1	-0.799	-0.908	28.025	-0.158	-0.158	0.000	0.000	0.000	0.000
64	A	191	ALA	0	0.052	0.025	25.404	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.017	-0.015	24.928	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	193	THR	0	0.047	0.026	22.545	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	194	VAL	0	0.029	0.033	19.163	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	195	ASN	0	0.011	0.016	21.122	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	196	VAL	0	-0.012	0.005	23.469	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	197	HIS	0	-0.016	-0.018	18.883	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	198	ILE	0	0.030	0.014	17.549	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	199	HIS	0	0.020	0.022	19.926	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	200	ARG	1	0.935	0.967	21.589	0.294	0.294	0.000	0.000	0.000	0.000
74	A	201	ILE	0	-0.006	0.012	15.516	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	202	ARG	1	0.875	0.919	18.799	0.312	0.312	0.000	0.000	0.000	0.000
76	A	203	GLU	-1	-0.897	-0.951	20.761	-0.310	-0.310	0.000	0.000	0.000	0.000
77	A	204	LYS	1	0.757	0.864	19.178	0.492	0.492	0.000	0.000	0.000	0.000
78	A	205	LEU	0	0.003	0.014	15.364	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	206	GLU	-1	-0.873	-0.949	19.398	-0.344	-0.344	0.000	0.000	0.000	0.000
80	A	207	LYS	1	0.878	0.948	22.910	0.344	0.344	0.000	0.000	0.000	0.000
81	A	208	HIS	0	-0.114	-0.074	20.684	0.046	0.046	0.000	0.000	0.000	0.000
82	A	209	ASP	-1	-0.904	-0.946	21.372	-0.359	-0.359	0.000	0.000	0.000	0.000
83	A	210	PHE	0	-0.020	-0.010	13.895	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	211	LEU	0	0.024	0.007	19.488	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	212	PRO	0	-0.030	0.011	16.072	0.029	0.029	0.000	0.000	0.000	0.000
86	A	213	TYR	0	-0.057	-0.053	11.501	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	214	THR	0	0.020	0.021	16.245	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	215	ILE	0	-0.006	-0.006	15.183	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	216	THR	0	-0.026	-0.016	17.704	0.032	0.032	0.000	0.000	0.000	0.000
90	A	217	THR	0	0.014	-0.003	20.063	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	218	VAL	0	0.006	0.012	21.049	0.017	0.017	0.000	0.000	0.000	0.000
92	A	219	TRP	0	0.024	-0.001	23.687	0.005	0.005	0.000	0.000	0.000	0.000
93	A	220	GLY	0	-0.020	-0.003	26.837	0.014	0.014	0.000	0.000	0.000	0.000
94	A	221	LEU	0	-0.018	-0.006	23.672	0.010	0.010	0.000	0.000	0.000	0.000
95	A	222	GLY	0	-0.017	-0.021	20.616	0.010	0.010	0.000	0.000	0.000	0.000
96	A	223	TYR	0	-0.066	-0.058	17.546	0.000	0.000	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.876	0.953	15.670	0.229	0.229	0.000	0.000	0.000	0.000
98	A	225	PHE	0	0.005	0.015	10.465	0.007	0.007	0.000	0.000	0.000	0.000
99	A	226	GLU	-1	-0.793	-0.877	13.498	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	227	ARG	1	0.862	0.906	12.196	0.557	0.557	0.000	0.000	0.000	0.000
101	A	228	SER	0	-0.033	-0.037	16.529	0.041	0.041	0.000	0.000	0.000	0.000
102	A	229	ARG	1	0.932	0.979	19.955	0.211	0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:MET)