FMO DATABASE

FMODB ID: MV2RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-766443.437288
FMO2-HF: Nuclear repulsion	724550.637189
FMO2-HF: Total energy	-41892.800099
FMO2-MP2: Total energy	-42013.940254

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.
0.528	2.821	-0.018	-1.219	-1.057	0.006

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 : 0.022 / q_NPA : 0.012

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	-0.017	-0.005	3.863	0.089	2.382	-0.018	-1.219	-1.057	0.006
4	A	137	GLY	0	0.029	0.000	6.319	0.106	0.106	0.000	0.000	0.000	0.000
5	A	138	ILE	0	-0.014	0.001	10.025	0.112	0.112	0.000	0.000	0.000	0.000
6	A	139	PRO	0	0.014	0.002	11.756	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	140	PRO	0	-0.010	0.007	13.155	0.025	0.025	0.000	0.000	0.000	0.000
8	A	141	SER	0	0.000	-0.017	16.063	0.034	0.034	0.000	0.000	0.000	0.000
9	A	142	PRO	0	0.006	-0.007	19.323	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	143	PRO	0	-0.027	-0.004	22.686	0.003	0.003	0.000	0.000	0.000	0.000
11	A	144	ILE	0	0.046	0.029	25.713	0.019	0.019	0.000	0.000	0.000	0.000
12	A	145	VAL	0	-0.014	-0.005	28.156	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	146	SER	0	-0.041	-0.036	31.158	0.014	0.014	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.026	-0.022	34.691	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	148	LEU	0	0.006	0.020	38.133	0.006	0.006	0.000	0.000	0.000	0.000
16	A	149	HIS	0	0.033	0.004	41.126	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	150	SER	0	-0.016	0.008	44.644	0.001	0.001	0.000	0.000	0.000	0.000
18	A	151	ALA	0	0.058	0.016	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	152	THR	0	0.047	0.042	50.033	0.002	0.002	0.000	0.000	0.000	0.000
20	A	153	GLU	-1	-0.781	-0.895	52.675	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	154	GLU	-1	-0.845	-0.922	53.604	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	155	GLN	0	-0.038	-0.022	48.532	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	156	ARG	1	0.857	0.906	53.322	0.043	0.043	0.000	0.000	0.000	0.000
24	A	157	ALA	0	-0.031	-0.006	56.255	0.002	0.002	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.069	-0.041	54.638	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	159	ARG	1	0.892	0.948	55.567	0.041	0.041	0.000	0.000	0.000	0.000
27	A	160	PHE	0	-0.046	-0.021	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	161	VAL	0	0.004	0.006	48.518	0.002	0.002	0.000	0.000	0.000	0.000
29	A	162	GLN	0	0.035	0.027	43.561	0.000	0.000	0.000	0.000	0.000	0.000
30	A	163	LEU	0	-0.026	-0.015	42.565	0.002	0.002	0.000	0.000	0.000	0.000
31	A	164	VAL	0	-0.006	-0.015	38.024	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	165	CYS	0	-0.052	0.000	35.227	0.001	0.001	0.000	0.000	0.000	0.000
33	A	166	LEU	0	0.010	0.014	32.746	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	167	ILE	0	-0.013	-0.012	28.316	0.005	0.005	0.000	0.000	0.000	0.000
35	A	168	SER	0	0.015	0.000	27.960	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.069	0.033	24.208	0.006	0.006	0.000	0.000	0.000	0.000
37	A	170	TYR	0	-0.037	-0.009	22.239	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	171	TYR	0	0.081	0.037	14.873	0.001	0.001	0.000	0.000	0.000	0.000
39	A	172	PRO	0	0.012	-0.005	16.889	0.011	0.011	0.000	0.000	0.000	0.000
40	A	173	GLU	-1	-0.848	-0.929	19.476	-0.384	-0.384	0.000	0.000	0.000	0.000
41	A	174	ASN	0	-0.037	-0.026	21.895	0.021	0.021	0.000	0.000	0.000	0.000
42	A	175	ILE	0	-0.007	0.005	23.824	0.010	0.010	0.000	0.000	0.000	0.000
43	A	176	ALA	0	-0.023	-0.004	26.560	0.000	0.000	0.000	0.000	0.000	0.000
44	A	177	VAL	0	0.006	-0.007	29.801	0.007	0.007	0.000	0.000	0.000	0.000
45	A	178	SER	0	-0.033	-0.003	32.960	0.004	0.004	0.000	0.000	0.000	0.000
46	A	179	TRP	0	0.047	0.003	36.359	0.006	0.006	0.000	0.000	0.000	0.000
47	A	180	GLN	0	-0.040	-0.030	38.456	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	181	LYS	1	0.891	0.937	42.103	0.050	0.050	0.000	0.000	0.000	0.000
49	A	182	ASN	0	0.015	0.003	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	183	THR	0	-0.012	-0.001	43.005	0.003	0.003	0.000	0.000	0.000	0.000
51	A	184	LYS	1	0.941	0.982	42.966	0.043	0.043	0.000	0.000	0.000	0.000
52	A	185	THR	0	0.037	0.012	40.478	0.001	0.001	0.000	0.000	0.000	0.000
53	A	186	ILE	0	-0.028	0.001	42.384	0.004	0.004	0.000	0.000	0.000	0.000
54	A	187	THR	0	0.016	-0.002	42.509	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	188	SER	0	0.001	0.006	43.862	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	189	GLY	0	0.051	0.020	45.048	0.003	0.003	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.042	-0.025	38.305	0.002	0.002	0.000	0.000	0.000	0.000
58	A	191	ALA	0	0.022	0.024	40.080	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	192	THR	0	-0.044	-0.034	33.697	0.003	0.003	0.000	0.000	0.000	0.000
60	A	193	THR	0	-0.001	0.016	33.433	0.001	0.001	0.000	0.000	0.000	0.000
61	A	194	SER	0	0.052	0.016	31.986	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	195	PRO	0	-0.028	0.004	27.289	0.012	0.012	0.000	0.000	0.000	0.000
63	A	196	VAL	0	0.004	-0.001	29.059	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	197	LYS	1	0.892	0.940	19.393	0.428	0.428	0.000	0.000	0.000	0.000
65	A	198	THR	0	-0.041	-0.042	24.140	0.010	0.010	0.000	0.000	0.000	0.000
66	A	199	SER	0	0.034	0.005	24.075	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.041	-0.046	21.439	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	201	ASN	0	-0.072	-0.024	18.709	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.773	-0.830	20.353	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	203	PHE	0	0.005	0.007	20.817	0.005	0.005	0.000	0.000	0.000	0.000
71	A	204	SER	0	-0.038	-0.038	24.962	0.025	0.025	0.000	0.000	0.000	0.000
72	A	205	CYS	0	-0.012	0.028	28.530	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	206	ALA	0	0.025	0.015	31.712	0.008	0.008	0.000	0.000	0.000	0.000
74	A	207	SER	0	0.013	0.008	35.083	0.000	0.000	0.000	0.000	0.000	0.000
75	A	208	LEU	0	-0.025	-0.019	36.822	0.007	0.007	0.000	0.000	0.000	0.000
76	A	209	LEU	0	0.006	0.002	40.578	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.983	1.002	43.396	0.082	0.082	0.000	0.000	0.000	0.000
78	A	211	VAL	0	0.016	0.023	46.478	0.001	0.001	0.000	0.000	0.000	0.000
79	A	212	PRO	0	0.038	0.003	48.866	0.001	0.001	0.000	0.000	0.000	0.000
80	A	213	LEU	0	0.022	0.003	52.709	0.001	0.001	0.000	0.000	0.000	0.000
81	A	214	GLN	0	0.009	0.000	54.411	0.001	0.001	0.000	0.000	0.000	0.000
82	A	215	GLU	-1	-0.768	-0.879	51.751	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	216	TRP	0	0.022	0.048	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	217	SER	0	0.038	0.003	51.851	0.000	0.000	0.000	0.000	0.000	0.000
85	A	218	ARG	1	0.830	0.926	53.996	0.042	0.042	0.000	0.000	0.000	0.000
86	A	219	GLY	0	0.050	0.029	52.816	0.001	0.001	0.000	0.000	0.000	0.000
87	A	220	SER	0	-0.106	-0.057	49.380	0.001	0.001	0.000	0.000	0.000	0.000
88	A	221	VAL	0	-0.025	-0.001	44.009	0.000	0.000	0.000	0.000	0.000	0.000
89	A	222	TYR	0	-0.009	-0.030	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	223	SER	0	0.018	-0.002	39.236	0.003	0.003	0.000	0.000	0.000	0.000
91	A	225	GLN	0	0.018	-0.007	33.256	0.008	0.008	0.000	0.000	0.000	0.000
92	A	226	VAL	0	0.007	0.002	28.575	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	227	SER	0	0.000	-0.007	27.406	0.009	0.009	0.000	0.000	0.000	0.000
94	A	228	HIS	0	0.007	-0.012	19.465	0.013	0.013	0.000	0.000	0.000	0.000
95	A	229	SER	0	0.008	0.008	22.121	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	230	ALA	0	0.022	0.011	17.078	0.011	0.011	0.000	0.000	0.000	0.000
97	A	231	THR	0	-0.001	0.009	17.155	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	232	SER	0	-0.048	-0.022	19.338	0.039	0.039	0.000	0.000	0.000	0.000
99	A	233	SER	0	-0.006	0.016	21.972	0.026	0.026	0.000	0.000	0.000	0.000
100	A	234	ASN	0	0.021	-0.010	24.605	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	235	GLN	0	-0.049	-0.019	26.217	0.021	0.021	0.000	0.000	0.000	0.000
102	A	236	ARG	1	0.955	0.971	30.555	0.052	0.052	0.000	0.000	0.000	0.000
103	A	237	LYS	1	0.905	0.972	33.109	0.070	0.070	0.000	0.000	0.000	0.000
104	A	238	GLU	-1	-0.824	-0.898	36.742	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	239	ILE	0	-0.002	0.015	40.543	0.002	0.002	0.000	0.000	0.000	0.000
106	A	240	ARG	1	0.881	0.897	43.549	0.037	0.037	0.000	0.000	0.000	0.000
107	A	241	SER	0	-0.020	0.001	47.359	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)