FMO DATABASE

FMODB ID: 942L2

Calculation Name: 4Q97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q97

Chain ID: A

ChEMBL ID:

UniProt ID: Q90544

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-767156.537896
FMO2-HF: Nuclear repulsion	725264.088497
FMO2-HF: Total energy	-41892.449399
FMO2-MP2: Total energy	-42013.619121

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:134:SER)

Summations of interaction energy for fragment #1(A:134:SER)

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.
0.959	3.101	-0.026	-1.043	-1.073	0.005

Interaction energy analysis for fragmet #1(A:134:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.006

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	A	136	MET	0	-0.022	0.003	3.793	0.552	2.694	-0.026	-1.043	-1.073	0.005
4	A	137	GLY	0	0.049	0.006	5.675	0.016	0.016	0.000	0.000	0.000	0.000
5	A	138	ILE	0	-0.034	-0.010	9.311	0.152	0.152	0.000	0.000	0.000	0.000
6	A	139	PRO	0	0.015	0.005	11.629	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	140	PRO	0	-0.005	0.005	12.791	0.022	0.022	0.000	0.000	0.000	0.000
8	A	141	SER	0	0.000	0.003	15.658	0.039	0.039	0.000	0.000	0.000	0.000
9	A	142	PRO	0	0.015	-0.007	18.859	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	143	PRO	0	-0.042	-0.003	22.227	0.006	0.006	0.000	0.000	0.000	0.000
11	A	144	ILE	0	0.038	0.020	25.295	0.019	0.019	0.000	0.000	0.000	0.000
12	A	145	VAL	0	-0.008	-0.009	27.884	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	146	SER	0	-0.010	-0.018	31.133	0.014	0.014	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.045	-0.017	34.555	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	148	LEU	0	-0.003	0.006	37.614	0.006	0.006	0.000	0.000	0.000	0.000
16	A	149	HIS	0	0.035	0.014	40.645	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.015	0.004	44.290	0.001	0.001	0.000	0.000	0.000	0.000
18	A	151	ALA	0	0.043	0.013	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	152	THR	0	0.034	0.033	49.542	0.002	0.002	0.000	0.000	0.000	0.000
20	A	153	GLU	-1	-0.769	-0.893	52.238	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	154	GLU	-1	-0.825	-0.910	53.161	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	155	GLN	0	-0.061	-0.032	47.940	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	156	ARG	1	0.860	0.912	52.592	0.040	0.040	0.000	0.000	0.000	0.000
24	A	157	ALA	0	-0.018	-0.007	55.336	0.001	0.001	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.092	-0.057	54.091	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	159	ARG	1	0.908	0.947	55.302	0.040	0.040	0.000	0.000	0.000	0.000
27	A	160	PHE	0	-0.071	-0.031	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	161	VAL	0	0.023	0.017	47.875	0.002	0.002	0.000	0.000	0.000	0.000
29	A	162	GLN	0	0.059	0.043	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	163	LEU	0	-0.023	-0.011	42.030	0.003	0.003	0.000	0.000	0.000	0.000
31	A	164	VAL	0	-0.015	-0.014	37.210	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	165	CYS	0	-0.072	-0.012	34.781	0.001	0.001	0.000	0.000	0.000	0.000
33	A	166	LEU	0	0.000	-0.002	32.246	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	167	ILE	0	0.012	0.005	27.880	0.006	0.006	0.000	0.000	0.000	0.000
35	A	168	SER	0	0.003	-0.010	27.567	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.036	0.034	23.817	0.013	0.013	0.000	0.000	0.000	0.000
37	A	170	TYR	0	-0.023	0.007	21.837	0.009	0.009	0.000	0.000	0.000	0.000
38	A	171	TYR	0	0.075	0.031	14.414	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	172	PRO	0	-0.007	-0.016	16.633	0.010	0.010	0.000	0.000	0.000	0.000
40	A	173	GLU	-1	-0.852	-0.928	19.174	-0.375	-0.375	0.000	0.000	0.000	0.000
41	A	174	ASN	0	-0.033	-0.035	21.991	0.023	0.023	0.000	0.000	0.000	0.000
42	A	175	ILE	0	0.008	0.014	23.791	0.009	0.009	0.000	0.000	0.000	0.000
43	A	176	ALA	0	-0.047	-0.013	26.569	0.002	0.002	0.000	0.000	0.000	0.000
44	A	177	VAL	0	0.017	0.002	29.826	0.008	0.008	0.000	0.000	0.000	0.000
45	A	178	SER	0	-0.024	-0.007	32.850	0.003	0.003	0.000	0.000	0.000	0.000
46	A	179	TRP	0	0.049	0.013	36.077	0.007	0.007	0.000	0.000	0.000	0.000
47	A	180	GLN	0	-0.056	-0.043	38.161	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	181	LYS	1	0.886	0.933	41.708	0.050	0.050	0.000	0.000	0.000	0.000
49	A	182	ASN	0	0.026	-0.005	45.212	0.001	0.001	0.000	0.000	0.000	0.000
50	A	183	THR	0	-0.030	-0.007	43.267	0.003	0.003	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.949	0.977	42.771	0.044	0.044	0.000	0.000	0.000	0.000
52	A	185	THR	0	0.044	0.018	40.253	0.001	0.001	0.000	0.000	0.000	0.000
53	A	186	ILE	0	-0.019	0.008	42.054	0.004	0.004	0.000	0.000	0.000	0.000
54	A	187	THR	0	-0.002	-0.003	42.283	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	188	SER	0	0.016	0.006	43.257	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	189	GLY	0	0.036	0.015	44.676	0.003	0.003	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.042	-0.035	37.805	0.002	0.002	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.008	0.021	39.637	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	192	THR	0	0.017	0.008	33.149	0.008	0.008	0.000	0.000	0.000	0.000
60	A	193	THR	0	-0.008	0.006	33.344	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	194	SER	0	0.042	0.010	31.745	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	195	PRO	0	-0.033	-0.007	27.239	0.011	0.011	0.000	0.000	0.000	0.000
63	A	196	VAL	0	0.009	0.002	28.593	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	197	LYS	1	0.947	0.966	19.276	0.410	0.410	0.000	0.000	0.000	0.000
65	A	198	THR	0	-0.007	-0.004	24.740	0.010	0.010	0.000	0.000	0.000	0.000
66	A	199	SER	0	0.044	0.008	23.877	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.041	-0.025	21.250	0.002	0.002	0.000	0.000	0.000	0.000
68	A	201	ASN	0	-0.062	-0.022	18.064	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.815	-0.898	19.262	-0.253	-0.253	0.000	0.000	0.000	0.000
70	A	203	PHE	0	-0.020	0.000	20.643	0.002	0.002	0.000	0.000	0.000	0.000
71	A	204	SER	0	-0.011	-0.016	24.781	0.023	0.023	0.000	0.000	0.000	0.000
72	A	205	CYS	0	-0.051	-0.006	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	206	ALA	0	0.050	0.024	31.113	0.009	0.009	0.000	0.000	0.000	0.000
74	A	207	SER	0	-0.020	-0.012	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	208	LEU	0	-0.020	-0.016	36.435	0.008	0.008	0.000	0.000	0.000	0.000
76	A	209	LEU	0	0.023	0.020	40.159	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.978	1.004	42.910	0.081	0.081	0.000	0.000	0.000	0.000
78	A	211	VAL	0	-0.011	-0.016	45.897	0.000	0.000	0.000	0.000	0.000	0.000
79	A	212	PRO	0	0.034	0.003	48.498	0.002	0.002	0.000	0.000	0.000	0.000
80	A	213	LEU	0	0.029	0.020	52.186	0.001	0.001	0.000	0.000	0.000	0.000
81	A	214	GLN	0	0.038	0.016	53.910	0.001	0.001	0.000	0.000	0.000	0.000
82	A	215	GLU	-1	-0.809	-0.890	51.284	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	216	TRP	0	0.036	0.048	45.986	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	217	SER	0	0.063	0.036	51.481	0.000	0.000	0.000	0.000	0.000	0.000
85	A	218	ARG	1	0.797	0.912	53.467	0.042	0.042	0.000	0.000	0.000	0.000
86	A	219	GLY	0	0.040	0.018	51.972	0.001	0.001	0.000	0.000	0.000	0.000
87	A	220	SER	0	-0.089	-0.050	48.828	0.001	0.001	0.000	0.000	0.000	0.000
88	A	221	VAL	0	-0.030	-0.002	43.440	0.000	0.000	0.000	0.000	0.000	0.000
89	A	222	TYR	0	0.008	-0.019	43.099	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	223	SER	0	0.031	0.006	38.487	0.003	0.003	0.000	0.000	0.000	0.000
91	A	225	GLN	0	0.012	-0.008	32.761	0.008	0.008	0.000	0.000	0.000	0.000
92	A	226	VAL	0	0.008	-0.007	27.910	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	227	SER	0	-0.005	-0.003	27.498	0.006	0.006	0.000	0.000	0.000	0.000
94	A	228	HIS	0	0.028	-0.001	19.304	0.009	0.009	0.000	0.000	0.000	0.000
95	A	229	SER	0	0.019	0.009	22.001	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	230	ALA	0	0.018	0.016	17.122	0.011	0.011	0.000	0.000	0.000	0.000
97	A	231	THR	0	0.006	0.011	17.315	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	232	SER	0	-0.061	-0.025	19.447	0.038	0.038	0.000	0.000	0.000	0.000
99	A	233	SER	0	-0.026	0.000	22.134	0.026	0.026	0.000	0.000	0.000	0.000
100	A	234	ASN	0	0.008	-0.020	24.606	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	235	GLN	0	-0.040	-0.024	26.198	0.023	0.023	0.000	0.000	0.000	0.000
102	A	236	ARG	1	0.979	0.989	30.314	0.050	0.050	0.000	0.000	0.000	0.000
103	A	237	LYS	1	0.909	0.980	33.031	0.064	0.064	0.000	0.000	0.000	0.000
104	A	238	GLU	-1	-0.836	-0.903	36.495	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	239	ILE	0	-0.008	0.005	40.253	0.002	0.002	0.000	0.000	0.000	0.000
106	A	240	ARG	1	0.887	0.904	43.129	0.035	0.035	0.000	0.000	0.000	0.000
107	A	241	SER	0	-0.016	-0.008	46.934	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:SER)