FMO DATABASE

FMODB ID: G5G91

Calculation Name: 4H89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H89

Chain ID: A

ChEMBL ID:

UniProt ID: D2Q3N2

Base Structure: X-ray

Registration Date: 2023-09-23

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1622949.212493
FMO2-HF: Nuclear repulsion	1558605.242938
FMO2-HF: Total energy	-64343.969555
FMO2-MP2: Total energy	-64531.115704

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-16.805	-10.642	5.476	-4.553	-7.087	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.016

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	4	GLU	-1	-0.879	-0.946	2.456	-6.647	-2.794	1.399	-2.184	-3.068	-0.019
4	A	5	ALA	0	-0.032	-0.006	2.147	-2.849	-2.079	4.034	-1.759	-3.045	0.011
5	A	6	LEU	0	-0.080	-0.014	3.863	-1.095	-0.631	0.019	-0.075	-0.409	0.001
6	A	7	GLN	0	0.014	0.007	5.366	-0.135	-0.101	-0.001	-0.005	-0.028	0.000
7	A	8	VAL	0	-0.037	-0.024	9.122	0.075	0.075	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.832	0.893	12.198	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.825	-0.911	15.077	0.129	0.129	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.032	-0.014	17.731	0.006	0.006	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.920	-0.958	17.910	0.085	0.085	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.908	-0.968	20.729	0.097	0.097	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.029	-0.027	20.895	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.741	-0.838	16.591	0.183	0.183	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.004	-0.007	18.911	0.023	0.023	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.031	-0.027	21.331	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.012	0.014	16.067	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.015	-0.008	17.325	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.036	0.002	18.881	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.035	0.006	18.875	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.015	0.004	14.293	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.039	0.010	19.536	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.785	0.863	22.816	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.893	-0.947	18.416	0.342	0.342	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.050	-0.035	19.803	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.034	-0.007	23.540	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.022	-0.008	25.902	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.054	-0.015	24.069	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.053	0.027	26.165	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.908	-0.961	24.622	0.176	0.176	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.069	-0.052	21.955	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.002	0.003	21.891	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.007	0.004	27.102	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.011	-0.009	24.764	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.880	-0.936	30.864	0.082	0.082	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.000	-0.017	31.759	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.974	-0.985	32.413	0.078	0.078	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.042	0.007	30.193	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.051	-0.003	31.709	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.785	-0.890	28.222	0.116	0.116	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.898	-0.940	28.523	0.086	0.086	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.020	0.018	30.767	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.040	0.024	26.659	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.949	0.979	25.896	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.082	-0.054	27.110	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.047	-0.011	28.423	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.027	-0.018	19.531	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.027	-0.011	21.327	0.013	0.013	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.012	-0.012	24.642	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.018	0.022	26.576	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.055	0.001	29.458	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.027	-0.005	30.554	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.009	0.009	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.082	-0.043	31.640	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.015	-0.026	29.517	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.015	-0.027	26.976	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.754	0.858	17.681	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.032	0.012	20.019	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.032	0.004	15.970	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.028	0.023	13.747	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.005	-0.004	9.452	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.005	-0.003	9.112	0.071	0.071	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.810	-0.916	4.896	0.615	0.615	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.024	-0.004	5.255	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.964	-0.963	6.990	-0.454	-0.454	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.024	-0.009	9.254	0.039	0.039	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.057	-0.031	9.445	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.003	0.005	9.698	0.123	0.123	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.048	-0.036	5.990	0.147	0.147	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.003	-0.016	10.607	0.035	0.035	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.019	-0.004	13.307	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.003	-0.007	16.101	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	ASN	0	0.041	0.038	18.564	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.027	0.007	18.994	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.031	0.025	24.182	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.002	0.006	27.945	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.059	-0.025	31.049	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.874	0.930	31.993	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.086	0.055	35.583	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.045	0.009	37.604	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.017	-0.011	39.266	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.003	-0.009	37.852	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.002	0.006	34.873	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.015	0.012	33.605	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.050	-0.019	31.385	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.060	0.045	27.042	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.067	-0.067	27.002	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.046	0.012	22.039	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.076	-0.018	22.648	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.006	0.000	17.177	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.007	0.019	17.597	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.010	-0.010	11.997	0.033	0.033	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.078	0.053	12.475	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.038	0.001	13.398	0.109	0.109	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.001	-0.009	12.317	0.051	0.051	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.029	-0.007	9.082	0.208	0.208	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.869	0.942	9.524	-0.288	-0.288	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.016	-0.009	10.301	0.081	0.081	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.961	0.987	3.327	-6.846	-5.804	0.025	-0.530	-0.537	0.005
100	A	101	GLY	0	-0.011	-0.005	6.123	0.072	0.072	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.052	0.033	7.781	-0.227	-0.227	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.052	0.023	9.939	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.976	0.990	9.344	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.025	-0.005	9.701	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.037	0.019	11.868	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.045	-0.020	14.357	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.057	-0.045	14.622	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.769	-0.872	15.029	0.118	0.118	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.030	-0.012	16.812	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.013	-0.021	19.376	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.859	-0.926	18.036	0.034	0.034	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.070	-0.040	20.905	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.039	0.012	22.596	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.000	-0.005	24.640	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.900	0.960	19.746	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.914	-0.943	26.144	0.053	0.053	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.015	0.006	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.070	-0.022	28.073	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.933	0.951	30.536	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.075	-0.041	29.741	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.035	0.041	23.975	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.006	-0.002	28.100	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.013	0.028	22.277	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.008	-0.033	27.979	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.045	0.029	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.039	-0.010	24.688	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.049	0.036	26.900	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.858	-0.925	26.762	0.097	0.097	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.002	0.001	27.468	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.016	0.018	21.605	0.026	0.026	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.011	-0.017	22.948	0.010	0.010	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.004	0.000	16.397	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.028	0.022	18.661	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.034	0.027	20.065	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.951	0.965	20.235	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.010	0.019	14.794	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	138	TRP	0	0.066	0.022	17.204	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.009	-0.012	20.906	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.116	-0.061	17.738	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.000	0.003	15.987	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.004	0.002	20.063	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.023	-0.004	21.862	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.963	0.975	25.414	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.018	0.004	28.342	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.099	-0.048	30.416	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.037	0.012	33.464	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.009	0.001	33.050	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.006	0.018	34.923	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.022	0.006	36.098	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.928	-0.978	37.187	0.060	0.060	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.028	-0.005	35.485	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.018	-0.011	29.214	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.037	-0.014	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.012	0.011	27.245	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.024	0.006	29.807	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.073	-0.031	30.487	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.025	-0.035	27.957	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.037	0.040	33.278	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.025	-0.009	34.763	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.015	0.008	31.196	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.018	-0.028	33.732	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.032	0.000	30.677	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.045	-0.042	27.605	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.025	0.026	30.433	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.037	-0.023	24.694	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.010	-0.011	28.939	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.936	0.976	22.192	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.026	-0.002	27.838	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.010	0.007	25.315	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)