FMO DATABASE

FMODB ID: VQ231

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	OptH
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	-869293.220321
FMO2-HF: Nuclear repulsion	826946.377804
FMO2-HF: Total energy	-42346.842518
FMO2-MP2: Total energy	-42472.496763

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.
-9.983	-4.275	5.349	-3.899	-7.156	-0.028

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 : -0.019 / q_NPA : -0.015

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	-0.078	-0.048	2.461	-2.445	0.894	0.308	-1.598	-2.050	-0.002
4	A	131	LEU	0	-0.009	0.006	2.143	-5.272	-4.242	4.729	-1.916	-3.842	-0.024
5	A	132	GLU	-1	-0.891	-0.952	4.722	-1.538	-1.407	-0.001	-0.011	-0.119	0.000
6	A	133	PHE	0	0.004	-0.009	6.934	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	134	ASP	-1	-0.846	-0.927	10.209	-0.668	-0.668	0.000	0.000	0.000	0.000
8	A	135	GLY	0	0.028	0.009	12.164	0.108	0.108	0.000	0.000	0.000	0.000
9	A	136	LEU	0	-0.036	-0.002	11.413	0.066	0.066	0.000	0.000	0.000	0.000
10	A	137	VAL	0	-0.020	-0.002	8.031	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	138	LEU	0	-0.019	-0.012	6.850	0.310	0.310	0.000	0.000	0.000	0.000
12	A	139	LYS	1	1.002	0.994	6.412	0.237	0.237	0.000	0.000	0.000	0.000
13	A	140	ASN	0	0.078	0.030	5.316	0.769	0.769	0.000	0.000	0.000	0.000
14	A	141	LEU	0	-0.057	-0.017	7.585	0.194	0.194	0.000	0.000	0.000	0.000
15	A	142	SER	0	-0.011	-0.006	9.682	0.053	0.053	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.855	0.935	9.243	0.907	0.907	0.000	0.000	0.000	0.000
17	A	144	THR	0	-0.017	0.012	11.600	0.078	0.078	0.000	0.000	0.000	0.000
18	A	145	LEU	0	0.035	0.003	11.148	-0.207	-0.207	0.000	0.000	0.000	0.000
19	A	146	THR	0	-0.048	-0.023	12.457	0.135	0.135	0.000	0.000	0.000	0.000
20	A	147	ILE	0	0.051	0.015	13.776	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	148	ASN	0	-0.009	-0.012	15.827	0.023	0.023	0.000	0.000	0.000	0.000
22	A	149	ASN	0	-0.057	-0.028	15.419	0.021	0.021	0.000	0.000	0.000	0.000
23	A	150	ILE	0	0.013	0.018	16.376	0.055	0.055	0.000	0.000	0.000	0.000
24	A	151	GLU	-1	-0.941	-0.972	16.476	-0.483	-0.483	0.000	0.000	0.000	0.000
25	A	152	ILE	0	-0.018	-0.004	16.964	0.056	0.056	0.000	0.000	0.000	0.000
26	A	153	PRO	0	-0.002	-0.003	17.740	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	154	MET	0	0.007	0.007	15.621	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	155	ARG	1	0.823	0.935	18.095	0.387	0.387	0.000	0.000	0.000	0.000
29	A	156	ILE	0	0.098	0.037	14.548	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	157	LYS	1	0.869	0.939	14.759	0.316	0.316	0.000	0.000	0.000	0.000
31	A	158	GLU	-1	-0.794	-0.866	15.556	-0.492	-0.492	0.000	0.000	0.000	0.000
32	A	159	PHE	0	0.056	0.032	8.436	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	160	GLU	-1	-0.881	-0.957	10.811	-0.704	-0.704	0.000	0.000	0.000	0.000
34	A	161	LEU	0	-0.029	-0.007	11.123	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	162	LEU	0	0.015	-0.001	11.073	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	163	TRP	0	-0.019	-0.002	2.592	-0.891	0.258	0.314	-0.372	-1.090	-0.002
37	A	164	TYR	0	-0.086	-0.079	7.366	-0.314	-0.314	0.000	0.000	0.000	0.000
38	A	165	LEU	0	0.011	-0.011	9.395	0.035	0.035	0.000	0.000	0.000	0.000
39	A	166	ALA	0	0.008	0.013	8.171	0.056	0.056	0.000	0.000	0.000	0.000
40	A	167	SER	0	-0.059	-0.045	4.990	-0.639	-0.580	-0.001	-0.002	-0.055	0.000
41	A	168	ARG	1	0.850	0.937	6.311	1.097	1.097	0.000	0.000	0.000	0.000
42	A	169	GLU	-1	-0.842	-0.925	8.608	-1.007	-1.007	0.000	0.000	0.000	0.000
43	A	170	GLY	0	-0.039	-0.018	10.472	0.116	0.116	0.000	0.000	0.000	0.000
44	A	171	GLU	-1	-0.980	-0.991	11.735	-0.391	-0.391	0.000	0.000	0.000	0.000
45	A	172	VAL	0	-0.076	-0.047	14.875	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	173	ILE	0	0.021	0.015	13.620	0.033	0.033	0.000	0.000	0.000	0.000
47	A	174	SER	0	0.035	0.014	17.048	0.009	0.009	0.000	0.000	0.000	0.000
48	A	175	LYS	1	0.948	0.954	19.074	0.257	0.257	0.000	0.000	0.000	0.000
49	A	176	SER	0	0.018	0.000	20.655	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	177	GLU	-1	-0.766	-0.833	14.670	-0.373	-0.373	0.000	0.000	0.000	0.000
51	A	178	LEU	0	-0.011	-0.007	14.862	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	179	LEU	0	-0.042	-0.026	17.168	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	180	GLU	-1	-0.878	-0.939	17.968	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	181	LYS	1	0.866	0.931	13.654	0.216	0.216	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.040	-0.005	12.867	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	183	TRP	0	-0.041	-0.039	15.224	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	184	GLY	0	0.020	0.038	17.706	0.029	0.029	0.000	0.000	0.000	0.000
58	A	185	TYR	0	-0.033	-0.018	15.318	0.052	0.052	0.000	0.000	0.000	0.000
59	A	186	ASP	-1	-0.903	-0.943	18.728	-0.240	-0.240	0.000	0.000	0.000	0.000
60	A	187	TYR	0	0.013	-0.001	21.585	0.000	0.000	0.000	0.000	0.000	0.000
61	A	188	TYR	0	-0.048	-0.041	23.704	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	189	GLU	-1	-0.923	-0.948	26.081	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	190	ASP	-1	-0.796	-0.891	28.063	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	191	ALA	0	0.040	0.010	25.485	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.046	-0.046	24.764	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	193	THR	0	0.015	0.004	22.351	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	194	VAL	0	0.020	0.023	19.469	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	195	ASN	0	0.003	0.006	21.173	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	196	VAL	0	-0.005	0.014	23.384	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	197	HIS	0	-0.020	-0.039	18.928	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	198	ILE	0	0.021	0.017	17.771	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	199	HIS	0	0.017	-0.002	20.043	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	200	ARG	1	0.878	0.931	21.280	0.305	0.305	0.000	0.000	0.000	0.000
74	A	201	ILE	0	0.019	0.015	15.310	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	202	ARG	1	0.838	0.908	18.846	0.398	0.398	0.000	0.000	0.000	0.000
76	A	203	GLU	-1	-0.853	-0.918	20.626	-0.320	-0.320	0.000	0.000	0.000	0.000
77	A	204	LYS	1	0.758	0.854	19.503	0.462	0.462	0.000	0.000	0.000	0.000
78	A	205	LEU	0	-0.025	-0.008	15.636	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	206	GLU	-1	-0.897	-0.951	19.641	-0.389	-0.389	0.000	0.000	0.000	0.000
80	A	207	LYS	1	0.903	0.967	23.012	0.312	0.312	0.000	0.000	0.000	0.000
81	A	208	HIS	0	-0.112	-0.066	20.807	0.054	0.054	0.000	0.000	0.000	0.000
82	A	209	ASP	-1	-0.920	-0.945	22.009	-0.354	-0.354	0.000	0.000	0.000	0.000
83	A	210	PHE	0	-0.055	-0.028	14.178	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	211	LEU	0	0.023	-0.001	19.867	0.001	0.001	0.000	0.000	0.000	0.000
85	A	212	PRO	0	-0.007	0.021	16.142	0.020	0.020	0.000	0.000	0.000	0.000
86	A	213	TYR	0	-0.022	-0.001	11.643	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	214	THR	0	0.040	0.024	16.042	0.027	0.027	0.000	0.000	0.000	0.000
88	A	215	ILE	0	-0.003	0.002	15.292	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	216	THR	0	-0.009	-0.022	17.480	0.058	0.058	0.000	0.000	0.000	0.000
90	A	217	THR	0	-0.014	-0.018	19.925	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	218	VAL	0	0.008	0.009	21.077	0.022	0.022	0.000	0.000	0.000	0.000
92	A	219	TRP	0	0.026	0.004	23.772	0.000	0.000	0.000	0.000	0.000	0.000
93	A	220	GLY	0	-0.018	-0.004	26.936	0.012	0.012	0.000	0.000	0.000	0.000
94	A	221	LEU	0	-0.014	-0.015	23.624	0.010	0.010	0.000	0.000	0.000	0.000
95	A	222	GLY	0	-0.016	-0.011	20.678	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	223	TYR	0	-0.070	-0.043	17.682	0.029	0.029	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.959	1.008	15.460	0.421	0.421	0.000	0.000	0.000	0.000
98	A	225	PHE	0	0.011	0.028	10.416	0.058	0.058	0.000	0.000	0.000	0.000
99	A	226	GLU	-1	-0.818	-0.900	13.199	-0.512	-0.512	0.000	0.000	0.000	0.000
100	A	227	ARG	1	0.956	0.986	13.434	0.727	0.727	0.000	0.000	0.000	0.000
101	A	228	SER	0	-0.043	-0.046	16.279	0.039	0.039	0.000	0.000	0.000	0.000
102	A	229	ARG	1	0.940	0.981	19.747	0.316	0.316	0.000	0.000	0.000	0.000

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